Q N M Hakim Al-Arique

University of Mysore, Mahisūr, Karnātaka, India

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Publications (35)10.06 Total impact

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    ABSTRACT: IN THE CATION OF THE TITLE COMPOUND [SYSTEMATIC NAME: (RS)-4-(3-carb-oxy-1-ethyl-6,8-difluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-2-methyl-piperazin-1-ium 2,4,6-trinitro-phenolate], C(17)H(20)F(2)N(3)O(3) (+)·C(6)H(2)N(3)O(7) (-), the piper-azine ring adopts a slightly distorted chair conformation and contains a protonated N atom. An intra-molecular O-H⋯O hydrogen bond occurs in the cation. The dihedral angles between the mean planes of the six-atom piperazine ring and the 10-atom fused ring system is 43.3 (5)°. The picrate anion inter-acts with the protonated N atom of an adjacent cation through a bifurcated N-H⋯(O,O) three-center hydrogen bond. Strong N-H⋯O hydrogen bonds in concert with weak π-π stacking inter-actions [centroid-centroid distance = 3.6460 (14) Å] dominate the crystal packing, creating a two-dimensional network structure along [011].
    Acta Crystallographica Section E Structure Reports Online 01/2011; 67(Pt 2):o483-4. · 0.35 Impact Factor
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    ABSTRACT: The title compound, C(2)H(10)N(2) (2+)·2C(6)H(2)N(3)O(7) (-)·2H(2)O, crystallizes with a complete picrate anion and half an ethyl-enediammonium dication on a mirror plane, and two half-water mol-ecules (both on a mirror plane) in the asymmetric unit. The N atoms from separate half ethyl-enediammonium dications are in near proximity to a phenolate O atom and two o-NO(2) groups from the picrate anion, which, along with the water mol-ecule form N-H⋯O, O-H⋯O and weak intermolecular C-H⋯O hydrogen bonds that create cyclic patterns with graph-set descriptors R(2) (4)(8), R(4) (4)(12), and R(4) (4)(16). The crystal packing is strongly influenced by these inter-molecular inter-actions between symmetry-related water mol-ecules, the half ethyl-enediammonium dication and the picrate anion, forming a three-dimensional supermolecular structure.
    Acta Crystallographica Section E Structure Reports Online 01/2011; 67(Pt 3):o637-8. · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C9H15NO·C6H2Cl2O4 [sytematic name: 2-azaspiro[4.5]decan-3-one–chloranilic acid (1/1)], the cyclohexane ring of the lactam molecule adopts a slightly distorted normal chair conformation and the five-membered 3-azaspiro ring is in a slightly distorted chair conformation. The dihedral angle between the least-squares planes of the cyclohexane and 3-azaspiro rings is 84.0 (3)°. In the crystal, the chloranilic acid molecule and the gabapentin-lactum molecules are held together by strong intermolecular N—H...O and O—H...O hydrogen bonds with two bifurcated O acceptor atoms on the chloranilic acid molecule and one on the gabapentin-lactum molecule, each bonding with an inter- and intramolecular hydrogen bond. The molecules are linked into chains parallel to (011) and propagating along the b axis.
    Acta Crystallographica Section E. 01/2010;
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    ABSTRACT: The title salt, 2C(16)H(15)F(3)N(3)OS(+)·C(6)Cl(2)O(4) (2-), is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole} inter-mediate and a dianion of chloranilic acid. In the cations of the lansoprazole inter-mediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6) and 13.1 (5)°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole inter-mediate groups are 71.8 (1)/80.5 (7) and 74.2 (4)/74.8 (6)°. In addition to ionic bond inter-actions, the lansoprazole inter-mediate and chloranilic ions are connected by strong N-H⋯O hydrogen bonds, which produce a set of extended O-H⋯O-H⋯O-H chains along the b axis in the (011) plane. In addition, weak C-H⋯O, C-H⋯F, N-H⋯Cl and π-π [centroid-centroid distances = 3.5631 (15), 3.8187 (13), 3.7434 (17) and 3.842 (2) Å] inter-molecular inter-actions are observed, which contribute to crystal packing stability.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 6):o1507-8. · 0.35 Impact Factor
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    ABSTRACT: The title compound, C(16)H(15)N(5), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angles of the pyrimidine ring with the benzene and pyridyl rings are 22.3 (1) and 53.2 (9)°, respectively, in mol-ecule A, and 6.8 (1) and 11.6 (9)° in mol-ecule B. The crystal packing is influenced by the collective action of weak inter-molecular N-H⋯N hydrogen bonds, a π-π stacking inter-action between neighbouring pyridyl rings of mol-ecule A [centroid-centroid distance = 3.8395 (10) Å] and C-H⋯π inter-actions.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o349. · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C(9)H(8)O(3), the dihedral angle between the mean planes of the benzene and dioxole rings is 1.4 (8)°, with the dioxole group in a slightly distorted envelope configuration with the flap C atom displaced by 0.0645 Å from the plane through the other four atoms. In the crystal, weak inter-molecular C-H⋯O hydrogen-bond inter-actions link the mol-ecules into chains propagating in [011]. The crystal packing exhibits weak π-π inter-actions as evidenced by the relatively short distances [3.801 (9) Å] between the centroids of adjacent benzene rings.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o383. · 0.35 Impact Factor
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    ABSTRACT: IN THE CRYSTAL STRUCTURE OF IMATINIBIUM DIPICRATE [SYSTEMATIC NAME: 1-methyl-4-(4-{4-methyl-3-[4-(3-pyrid-yl)pyrimidin-2-yl-amino]-anilinocarbon-yl}benz-yl)piperazine-1,4-diium dipicrate], C(29)H(33)N(7)O(2+)·2C(6)H(2)N(3)O(7) (-), the imatinibium cation is proton-ated at both of the pyrimidine N atoms. Each of the two picrate anions inter-acts with the diprotonated cation through bifurcated N-H⋯O hydrogen bonds forming R(1) (2)(6) ring motifs. Also, an R(2) (2)(24) graph set is formed between the benzamidium -NH- group and the 4-pyridyl N atom inter-acting through N-H⋯N hydrogen-bond inter-actions. Additional weak C-H⋯Cg π-ring and π-π inter-molecular inter-actions are observed which also influence crystal packing.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o411-2. · 0.35 Impact Factor
  • Acta Crystallographica Section E-structure Reports Online - ACTA CRYSTALLOGR E-STRUCT REP. 01/2010; 66(2).
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    ABSTRACT: The structure of the title compound, C(19)H(28)O(2), has been redermined at 295 (2) K, with much improved precision. The structure and mol-ecular packing of the title compound was first reported by Coiro et al. [Acta Cryst. (1973). B29, 1404-1409] by means of potential-energy calculations. The cell parameters in this study differ considerably in space group C2. It is a derivative of testosterone and consists of a cyclo-penta-none ring (A) fused to to successive cyclo-hexane (B and C) and cyclo-hexa-none (D) rings. The three cyclo-hexa-none rings are in slightly distorted boat configurations and the cyclo-penta-none ring is a distorted half-chair. The crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions involving O atoms from each of the cyclo-hexa-none and cyclo-penta-none rings and H atoms from each of their respective rings.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 6):o1517-8. · 0.35 Impact Factor
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    ABSTRACT: The title salt, 2C16H15F3N3OS+·C6Cl2O42−, is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole} intermediate and a dianion of chloranilic acid. In the cations of the lansoprazole intermediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6) and 13.1 (5)°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole intermediate groups are 71.8 (1)/80.5 (7) and 74.2 (4)/74.8 (6)°. In addition to ionic bond interactions, the lansoprazole intermediate and chloranilic ions are connected by strong N—H...O hydrogen bonds, which produce a set of extended O—H...O—H...O—H chains along the b axis in the (011) plane. In addition, weak C—H...O, C—H...F, N—H...Cl and π–π [centroid–centroid distances = 3.5631 (15), 3.8187 (13), 3.7434 (17) and 3.842 (2) Å] intermolecular interactions are observed, which contribute to crystal packing stability.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(6). · 0.35 Impact Factor
  • Acta Crystallographica Section E-structure Reports Online - ACTA CRYSTALLOGR E-STRUCT REP. 01/2010; 66(2).
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    ABSTRACT: In the title compound, C(14)H(10)OS, the seven-membered thiepin ring adopts a distorted boat conformation with the dihedral angle between the mean planes of the two fused benzene rings being 56.5 (1)°.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o350. · 0.35 Impact Factor
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    ABSTRACT: The title compound, C(18)H(23)N(2) (+)·Cl(-), is a non-merohedrally twinned salt [domains 0.9288 (3) and 0.0712 (3)] which crystallizes with four independent cation-anion pairs in the asymmetric unit. The seven-membered ring in each of the cations adopts a boat conformation, thus creating a butterfly effect within the ring system. The average value of the dihedral angle between the two aromatic rings in the four cations is 57.1 (1)°. The crystal packing is stabilized only slightly by a collection of inter-mediate N-H⋯Cl hydrogen-bonding inter-actions, which produce a weak, but cooperative, infinite, one-dimensional, inter-molecular hydrogen-bond network along the a axis. A MOPAC PM3 computational calculation gives support to these observations.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 3):o674-5. · 0.35 Impact Factor
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    ABSTRACT: There are two independent molecules (A and B) in the asymmetric unit of the title compound, C19H23NOS. In each molecule, the seven-membered thiepine ring is bent into a slightly twisted V-shape. The dihedral angles between the mean planes of the two benzene rings fused to the thiepine ring are 75.7 (5) in molecule A and 73.8 (4)° in molecule B. In both molecules, an intramolecular O—H...N hydrogen bond occurs. In the crystal, weak intermolecular C—H...O and C—H...π-ring interactions are observed.
    Acta Crystallographica Section E Structure Reports Online 01/2010; · 0.35 Impact Factor
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    ABSTRACT: The title compound [systematic name: 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-aminium hydrogen maleate], C20H27N2+·C4H3O4−, a maleate salt of trimipramine, crystallizes with four independent cation–anion pairs in the asymmetric unit. The trimipramine cation contains a seven-membered azepine ring with two fused benzene rings whose mean planes are separated by 51.7 (1)°. Intermolecular N—H...O and intramolecular O—H...O hydrogen bonds pack the ions into chains along [101]. Additional weak intermolecular C—H...O interactions help to influence the twist angles of the mean planes of the benzene rings fused to the azepine ring in the cation. A geometry-optimized MOPAC AM1 theoretical calculation supports these observations.
    Acta Crystallographica Section E Structure Reports Online 01/2010; · 0.35 Impact Factor
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    ABSTRACT: The title compound, C18H23N2+·Cl−, is a non-merohedrally twinned salt [domains 0.9288 (3) and 0.0712 (3)] which crystallizes with four independent cation–anion pairs in the asymmetric unit. The seven-membered ring in each of the cations adopts a boat conformation, thus creating a butterfly effect within the ring system. The average value of the dihedral angle between the two aromatic rings in the four cations is 57.1 (1)°. The crystal packing is stabilized only slightly by a collection of intermediate N—H...Cl hydrogen-bonding interactions, which produce a weak, but cooperative, infinite, one-dimensional, intermolecular hydrogen-bond network along the a axis. A MOPAC PM3 computational calculation gives support to these observations.
    Acta Crystallographica Section E Structure Reports Online 01/2010; · 0.35 Impact Factor
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    ABSTRACT: The title compound {systematic name: 3-chloro-5-[3-(dimethyl-amino)prop-yl]-10,11-dihydro-5H-dibenz[b,f]azepinium picrate}, C(19)H(24)ClN(2) (+)·C(6)H(2)N(3)O(7) (-), crystallizes with two independent cation-anion pairs in the asymmetric unit. The chlorimipraminium cation contains two benzene rings (one with a chloro substituent) fused to a V-shaped seven-membered azepine ring whose mean planes are separated by 61.1 (0) and 66.5 (8)° with a 3-(dimethyl-amino)propyl group extending away from the apex of this ring. In the picrate anion, the mean planes of the two o-NO(2) groups in each anion are twisted by 3.7 (2)/31.9 (3) and 31.3 (1)/11.4 (0)°, respectively, with respect to the mean plane of the six-membered benzene ring. The phenolate O atoms are bent slightly away from the mean plane of the benzene ring. The mean planes of the p-NO(2) groups are twisted by 6.6 (1) and 2.88°, respectively, from the mean plane of the benzene ring. The crystal packing features bifurcated N-H⋯(O,O) inter-molecular hydrogen-bond inter-action, which connects each cation-anion pair. Additional π-π ring and C-H⋯π weak inter-molecular inter-actions are also observed.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o347-8. · 0.35 Impact Factor
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    ABSTRACT: THE TITLE COMPOUND [SYSTEMATIC NAME: 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethyl-propan-1-aminium hydrogen maleate], C(20)H(27)N(2) (+)·C(4)H(3)O(4) (-), a maleate salt of trimipramine, crystallizes with four independent cation-anion pairs in the asymmetric unit. The trimipramine cation contains a seven-membered azepine ring with two fused benzene rings whose mean planes are separated by 51.7 (1)°. Inter-molecular N-H⋯O and intra-molecular O-H⋯O hydrogen bonds pack the ions into chains along [101]. Additional weak inter-molecular C-H⋯O inter-actions help to influence the twist angles of the mean planes of the benzene rings fused to the azepine ring in the cation. A geometry-optimized MOPAC AM1 theoretical calculation supports these observations.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o366-7. · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C(21)H(15)F(3)N(2), the benzene ring bonded to the central C atom forms dihedral angles of 77.5 (7) and 89.0 (5)°, respectively, with the remaining two benzene rings. Weak inter-molecular C-H⋯F hydrogen bonds link the mol-ecules into chains propagated in [101]. The crystal packing exhibits weak π-π inter-actions as evidenced by relatively short distances between the centroids of the aromatic rings [3.820 (7) and 3.971 (5) Å]. A MOPAC PM3 optimization of the mol-ecular geometry in vacuo supports a suggestion that inter-molecular forces have a significnt influence on the mol-ecular conformation in the crystal.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o422-3. · 0.35 Impact Factor
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    ABSTRACT: The crystal structure of chloranilic acid, C(6)H(2)Cl(2)O(4), was first described by Andersen in 1967 [Andersen, E. K. (1967). Acta Cryst. 22, 188-191] at room temperature using visually estimated intensities. Taking into account the importance of the title compound, we have redetermined the structure at 100 (1) K. The approximately planar mol-ecule [the maximum deviation from the mean plane through the ring is 0.0014 (9) Å for the ring atoms and 0.029 (3) Å for the other atoms] occupies a special position, lying across the center of symmetry. In the crystal structure, a two-dimensional hydrogen-bonded network sustained by O-H⋯O inter-actions runs approximately parallel to [101]. The two-dimensional layers are further packed in a parallel fashion, stabilized by Cl⋯Cl inter-actions [Cl⋯Cl = 3.2838 (8) Å, C-Cl⋯Cl = 152.96 (6)°].
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o497-8. · 0.35 Impact Factor