Information card for entry 2015279

Structure parameters

• Chemical name: (RR,SS)/(RS,SR)-methyl 4-(2,4-chlorophenyl)-2,7-dimethyl- 5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C19 H19 Cl2 N O3
• Calculated formula: C19 H19 Cl2 N O3
• SMILES: COC(=O)C1=C(C)NC2=C(C1c1ccc(cc1Cl)Cl)C(=O)CC(C2)C
• Title of publication: Cocrystals of diastereoisomers of 1,4-dihydropyridine derivatives
• Authors of publication: Linden, Anthony; Gündüz, Miyase G.; Şimşek, Rahime; Şafak, Cihat
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o227 - o230
• a: 11.667 ± 0.0003 Å
• b: 13.7746 ± 0.0004 Å
• c: 11.8897 ± 0.0004 Å
• α: 90°
• β: 105.433 ± 0.0019°
• γ: 90°
• Cell volume: 1841.88 ± 0.1 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes