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ABSTRACT: In the title compound, C(23)H(26)O(4), the two cyclo-hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter-molecular O-H⋯O hydrogen bonds link the mol-ecules into inversion dimers.
Acta Crystallographica Section E Structure Reports Online 08/2011; 67(Pt 8):o1876-7. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(27)H(24)N(2)O·0.7H(2)O, the quinoline ring system is approximately planar, with a maximum deviation of 0.011 (1) Å, and forms dihedral angles of 74.70 (4) and 80.14 (4)° with the phenyl and benzene rings, respectively. In the crystal, the mol-ecules are linked to the water mol-ecules via inter-molecular O-H⋯N hydrogen bonds and further stabilized by C-H⋯π inter-actions involving the centroid of the benzene ring of the quinoline group. This benzene ring is observed to form a π-π inter-action with an adjacent pyridine ring [centroid-centroid distance = 3.7120 (6) Å].
Acta Crystallographica Section E Structure Reports Online 06/2011; 67(Pt 6):o1521-2. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(25)H(19)NO, the quinoline ring system is approximately planar, with a maximum deviation of 0.32 (1) Å, and forms dihedral angles of 80.74 (3) and 81.71 (4)° with the two phenyl rings. In the crystal. mol-ecules are stacked along the b axis by way of a C-H⋯π inter-action and a weak π-π inter-action between the pyridine and phenyl rings with a centroid-centroid distance of 3.6924 (5) Å.
Acta Crystallographica Section E Structure Reports Online 04/2011; 67(Pt 4):o764-5. · 0.35 Impact Factor
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ABSTRACT: The asymmetric unit of the title compound, C(11)H(12)N(2)O, consists of two crystallographically independent mol-ecules (A and B) with similar geometries. Both mol-ecules exist in a keto form, the C=O bond length being 1.286 (2) Å in A and 1.283 (2) Å in B. The dihedral angles between the pyrazole ring and the attached phenyl ring are 43.28 (12) and 46.88 (11)°, respectively, for A and B. The ethyl unit in mol-ecule B is disordered over two positions with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, each of the independent mol-ecules forms a centrosymmetric dimer with an R(2) (2)(8) ring motif through a pair of N-H⋯O hydrogen bonds. These dimers are further connected into a three-dimensional network by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds. Inter-molecular C-H⋯π inter-actions are also present.
Acta Crystallographica Section E Structure Reports Online 01/2011; 67(Pt 2):o403-4. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(27)H(20)ClNO, the quinoline ring forms a dihedral angle of 62.53 (5)° with the substituent benzene ring. In the crystal, inter-molecular C-H⋯Cl inter-actions link the mol-ecules into chains along the b axis. Inter-molecular C-H⋯N and C-H⋯O hydrogen bonds further consolidate the structure into a three-dimensional network. The unit cell contains four solvent-accessible voids, each with a volume of 35 Å(3), but no significant electron density was found in them.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 6):o1321. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(31)H(24)Br(4)N(2)O, one of the bromo-phenyl rings is disordered over two orientations with occupancies of 0.69 (2) and 0.31 (2). The bicyclo-[3.3.1]nonane ring system adopts a chair-boat conformation. In the crystal structure, mol-ecules are linked into chains along the c axis by inter-molecular C-H⋯O and N-H⋯O hydrogen bonds. Further stabilization is provided by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o265-6. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(26)H(20)ClNO(2), the quinoline ring system and the methoxy-phenyl ring form dihedral angles of 69.97 (6) and 22.10 (10)°, respectively, with the propenone linkage. The 4-phenyl ring substituent on the quinoline ring system is oriented at a dihedral angle of 66.47 (3)°. In the crystal, mol-ecules exist as C-H⋯O hydrogen-bonded dimers. The structure is further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o353-4. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(18)H(14)N(2)O(3), the quinoline ring system is almost planar [maximum deviation = 0.013 (2) Å] and forms a dihedral angle of 60.36 (7)° with the benzene ring. The nitro group is slightly twisted from the attached quinoline ring system, forming a dihedral angle of 9.06 (19)°. In the crystal packing, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains propagating in [010].
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 5):o1237. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(22)H(17)ClFN(3)O(2)S, the pyrazole ring is approximately planar with a maximum deviation of 0.001 (4) Å and makes dihedral angles of 4.95 (19), 35.78 (18) and 54.73 (18)° with the thia-zole, fluoro-benzene and chloro-benzene rings, respectively. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains along the a axis.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 11):o2925. · 0.35 Impact Factor
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ABSTRACT: The asymmetric unit of the title compound, C(13)H(10)F(2)N(2)O, contains one and a half N,N'-bis-(4-fluoro-phen-yl)urea mol-ecules. One of the mol-ecules has crystallographic twofold rotation symmetry. The benzene rings are twisted from each other by dihedral angles of 29.69 (6)° for the mol-ecule in a general position and 89.83 (6)° for the symmetry-generated mol-ecule. In the crystal structure, a pair of inter-molecular N-H⋯O hydrogen bonds link symmetry-related mol-ecules into chains along the b axis, forming R(2) (1)(6) ring motifs.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 6):o1319. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(28)H(22)ClFN(6)O(2), the piperazine ring adopts a chair conformation and the least-squares plane through the four coplanar atoms forms dihedral angles of 69.37 (13) and 56.56 (12)°, respectively, with the pyrazole and cyano-phenyl rings. The dihedral angles formed between the pyrazole and the attached fluoro- and chloro-phenyl rings are 34.16 (10) and 73.27 (12)°, respectively. In the crystal, inter-molecular N-H⋯O, C-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules into sheets parallel to the ac plane.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 10):o2563-4. · 0.35 Impact Factor
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ABSTRACT: The title compound, C(13)H(16)N(2)O(3)S, consists of two crystallographically independent mol-ecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2) and 1.254 (2) Å. In both mol-ecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2) and 0.010 (2) Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11) and 70.07 (12)°. In one mol-ecule, an intra-molecular C-H⋯O hydrogen bond with an S(6) ring motif is observed. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the ab plane.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 12):o3050-1. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(31)H(23)ClFN(3), the pyrazole ring forms dihedral angles of 72.75 (7), 18.08 (9) and 86.26 (9)° with the quinoline ring system, the phenyl ring and the fluoro-phenyl ring, respectively. In the crystal, inter-molecular C-H⋯N hydrogen bonds link the mol-ecules into chains propagating along the c axis. The crystal structure is further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 2):o304. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(18)H(21)NO(5), the dihydro-pyridine ring adopts a flattened-boat conformation and its planar part forms a dihedral angle of 84.60 (2)° with the benzene ring. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds result in the formation of zigzag layers parallel to (001). These layers are inter-connected via C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 3):o587-8. · 0.35 Impact Factor
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ABSTRACT: The asymmetric unit of the title compound, C(10)H(10)N(2)O, contains two crystallographically independent mol-ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878 (12) Å in mol-ecule A and 1.2890 (12) Å in mol-ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol-ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007 (1) Å] and forms a dihedral angle of 36.67 (6)° with the attached phenyl ring. In mol-ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017 (1) Å] and the phenyl ring is 41.19 (6)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link neighbouring mol-ecules into dimers generating R(2) (2)(8) ring motifs. These dimers are linked into ribbons along [101] via inter-molecular N-H⋯O hydrogen bonds, forming R(4) (2)(10) ring motifs.
Acta Crystallographica Section E Structure Reports Online 01/2010; 67(Pt 1):o151-2. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(20)H(22)O(5), an S(6) ring motif is formed by an intra-molecular C-H⋯O hydrogen bond, which contributes to the stabilization of the mol-ecule. In the xanthene system, the cyclo-hexane ring adopts a chair conformation, the cyclo-hexene ring adopts a half-boat conformation and the tetra-hydro-pyran ring adopts a half-chair conformation. The mean plane of the four essentially planar atoms of the tetra-hydro-pyran ring [r.m.s deviation = 0.092 (1) Å] forms a dihedral angle of 64.13 (6)° with the mean plane of the meth-oxy-phenyl group. In the crystal, inter-molecular O-H⋯O and weak C-H⋯O hydrogen bonds link mol-ecules into chains along the a axis, which are further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 67(Pt 1):o35-6. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(18)H(14)ClNO, the quinoline ring system is approximately planar with a maximum devation of 0.022 (1) Å and forms a dihedral angle of 62.70 (3)° with the phenyl ring. In the crystal, pairs of C-H⋯O inter-molecular hydrogen bonds link neighbouring mol-ecules into inversion dimers, forming R(2) (2)(14) ring motifs. These inversion dimers are stacked along the b axis. The structure is further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 11):o2688-9. · 0.35 Impact Factor
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ABSTRACT: In the title salt, C(18)H(15)ClNO(+)·HSO(4) (-), the quinolinium ring system is approximately planar, with a maximum deviation of 0.028 (2) Å, and forms a dihedral angle of 78.43 (4)° with the attached phenyl ring. A pair of inter-molecular O-H⋯O hydrogen bonds links two hydrogen sulfate anions into a dimer, generating a R(2) (2)(8) ring motif. Inter-molecular N-H⋯O hydrogen bonds and C-H⋯O contacts link the ions into a three-dimensional network. The structure is further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 12):o3144-5. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(26)H(20)ClNO(2), the quinoline ring system is approximately planar with a maximum deviation of 0.028 (2) Å and forms a dihedral angle of 73.84 (5)° with the phenyl ring. Two neighbouring mol-ecules are arranged into a centrosymmetric dimer through a pair of inter-molecular C-H⋯Cl inter-actions. A pair of inter-molecular C-H⋯O hydrogen bonds link two methoxy-phenyl groups into another centrosymmetric dimer, generating an R(2) (2)(8) ring motif. The structure is further stabilized by C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2009; 66(Pt 1):o91-2. · 0.35 Impact Factor
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ABSTRACT: In the title salt, C(21)H(18)ClNO, the quinoline ring system is approximately planar [maximum deviation = 0.035 (2) Å], and forms a dihedral angle of 71.42 (6)° with the attached phenyl ring. The cyclo-hexa-none ring exists in a half-boat conformation. In the crystal packing, C-H⋯O contacts link the mol-ecules into extended supra-molecular chains along the c axis.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 12):o3237-8. · 0.35 Impact Factor
