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ABSTRACT: In the title compound, C17H15N3O2, two independent mol-ecules (A and B) comprise the asymmetric unit. The major conformational difference arises in the relative orientation of the pyrazole ring amine and dioxole substituents which are anti in A and syn in B. The five-membered dioxole ring in each mol-ecule has an envelope conformation with the methyl-ene C atom as the flap. The mean plane through the benzodioxole and benzene groups make dihedral angles of 31.67 (8) and 68.22 (9)°, respectively, with the pyrazole ring in A; the equivalent values for B are 47.18 (7) and 49.08 (9)°. In the crystal, supra-molecular zigzag chains along the b-axis direction arise as a result of N-H⋯N hydrogen bonding. These are consolidated into supra-molecular double chains via C-H⋯O and C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 05/2013; 69(Pt 5):o736-7. · 0.35 Impact Factor
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ABSTRACT: The title compound, C(13)H(10)OS(2), exhibits twists between the central C(3)O and ethene residues [O-C-C-C torsion angles = -8.4 (3) and 11.8 (3)°], and between the ethene and adjacent thio-phenyl residues [C-C-C-C torsion angles = -4.2 (3) and 10.5 (3)°]. As a result, the mol-ecule is non-planar, the dihedral angle formed between the terminal thio-phenyl groups being 15.45 (10)°. The presence of C-H⋯O inter-actions involving the bifurcated carbonyl O atom leads to supra-molecular arrays in the ac plane. These are linked into a three-dimensional architecture by C-H⋯π inter-actions involving both thio-phenyl residues.
Acta Crystallographica Section E Structure Reports Online 09/2011; 67(Pt 9):o2354. · 0.35 Impact Factor
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ABSTRACT: In the title molecule, C25H22N2O5S, the atoms of the thiazolopyrimidine ring system, with the exception of the phenyl-bearing C atom [deviation = 0.177 (2) Å], are essentially planar [r.m.s deviation = 0.100 (2) °] and the mean plane of these atoms forms dihedral angles of 89.86 (10) and 7.97 (8)° with the phenyl and benzene rings, respectively. In the crystal, co-operative C—H...O and C—H...π interactions lead to a supramolecular chain along the a axis. These chains are connected via π–π interactions [centroid–centroid = 3.7523 (13) Å].
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: In the title compound, C19H14N6O, the fused 12-membered tetrazolo/pyrimidine/pyrrole ring system is almost planar (r.m.s. deviation = 0.013 Å). The 4-methoxyphenyl and phenyl substituents on the pyrrole ring are both twisted with respect to the fused-ring system [dihedral angles = 25.39 (18) and 36.42 (18)°, respectively]. Intramolecular C—H...N interactions occur. In the crystal, molecules pack into layers in the ac plane and these are connected along the b axis via C—H...π and π–π [centroid–centroid separation = 3.608 (3) Å] interactions.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The benzene rings in the title compound, C20H22O3, form a dihedral angle of 10.39 (8)°. Overall, the molecule is approximately planar with the exception of one of the terminal methyl groups; excluding this group, the r.m.s. deviation for the remaining 22 non-H atoms is 0.0968 Å. The conformation about the C=C bond is E, and an intramolecular O—H...O hydrogen bond leads to the formation of an S(6) motif. In the crystal, linear supramolecular chains are formed along the a axis via C—H...O contacts, and these are connected into double chains via C—H...π interactions.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The title molecule, C18H13NO4, shows a dihedral angle between the terminal acetyl group (r.m.s. deviation = 0.0081 Å) and remaining non-H atoms (r.m.s. = 0.0734 Å) of 53.45 (7)°. The configuration about the central olefinic bond is Z and overall the molecule has a U-shaped conformation. Supramolecular chains along the b-axis direction are found in the crystal structure. These are stabilized by (C=O)...π(ring centroid of the 1,3-oxazole ring) interactions [3.370 (2) Å].
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The 12 non-H atoms defining the triple-fused-ring system in the title compound, C19H13ClN6, are almost coplanar (r.m.s. deviation = 0.023 Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74 (13)°], but the N-bound benzene ring is not [dihedral angle = 54.38 (13)°]. In the crystal, supramolecular chains along the a axis sustained by C—H...π and π–π [centroid–centroid distance between N4C and C4N five-membered rings = 3.484 (2) Å] stacking occur. A very long C—Cl...π contact is also seen.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The title mol-ecule, C(18)H(13)NO(4), shows a dihedral angle between the terminal acetyl group (r.m.s. deviation = 0.0081 Å) and remaining non-H atoms (r.m.s. = 0.0734 Å) of 53.45 (7)°. The configuration about the central olefinic bond is Z and overall the mol-ecule has a U-shaped conformation. Supra-molecular chains along the b-axis direction are found in the crystal structure. These are stabilized by (C=O)⋯π(ring centroid of the 1,3-oxazole ring) inter-actions [3.370 (2) Å].
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 5):o1175. · 0.35 Impact Factor
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ABSTRACT: In the title mol-ecule, C(25)H(22)N(2)O(5)S, the atoms of the thia-zolopyrimidine ring system, with the exception of the phenyl-bearing C atom [deviation = 0.177 (2) Å], are essentially planar [r.m.s deviation = 0.100 (2) °] and the mean plane of these atoms forms dihedral angles of 89.86 (10) and 7.97 (8)° with the phenyl and benzene rings, respectively. In the crystal, co-operative C-H⋯O and C-H⋯π inter-actions lead to a supra-molecular chain along the a axis. These chains are connected via π-π inter-actions [centroid-centroid = 3.7523 (13) Å].
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 4):o762-3. · 0.35 Impact Factor
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ABSTRACT: The phenyl ring in title mol-ecule, C(16)H(11)NO(3), forms a dihedral angle of 7.69 (6)° with the fused ring system. The observed conformation is stabilized by intra-molecular N-H⋯O and C-H⋯O inter-actions. In the crystal, supra-molecular chains are formed along the b axis which are mediated by π-π inter-actions [centroid-centroid distance = 3.614 (2) Å].
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 4):o778. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(19)H(14)N(6)O, the fused 12-membered tetra-zolo/pyrimidine/pyrrole ring system is almost planar (r.m.s. deviation = 0.013 Å). The 4-methoxy-phenyl and phenyl substituents on the pyrrole ring are both twisted with respect to the fused-ring system [dihedral angles = 25.39 (18) and 36.42 (18)°, respectively]. Intra-molecular C-H⋯N inter-actions occur. In the crystal, mol-ecules pack into layers in the ac plane and these are connected along the b axis via C-H⋯π and π-π [centroid-centroid separation = 3.608 (3) Å] inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 4):o805. · 0.35 Impact Factor
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ABSTRACT: The benzene rings in the title compound, C(20)H(22)O(3), form a dihedral angle of 10.39 (8)°. Overall, the mol-ecule is approximately planar with the exception of one of the terminal methyl groups; excluding this group, the r.m.s. deviation for the remaining 22 non-H atoms is 0.0968 Å. The conformation about the C=C bond is E, and an intra-molecular O-H⋯O hydrogen bond leads to the formation of an S(6) motif. In the crystal, linear supra-molecular chains are formed along the a axis via C-H⋯O contacts, and these are connected into double chains via C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 4):o942-3. · 0.35 Impact Factor
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ABSTRACT: The 12 non-H atoms defining the triple-fused-ring system in the title compound, C(19)H(13)ClN(6), are almost coplanar (r.m.s. deviation = 0.023 Å). The chloro-substituted ring is almost effectively coplanar with the central atoms [dihedral angle = 6.74 (13)°], but the N-bound benzene ring is not [dihedral angle = 54.38 (13)°]. In the crystal, supra-molecular chains along the a axis sustained by C-H⋯π and π-π [centroid-centroid distance between N(4)C and C(4)N five-membered rings = 3.484 (2) Å] stacking occur. A very long C-Cl⋯π contact is also seen.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 12):o3305. · 0.35 Impact Factor
