Information card for entry 2015280

Structure parameters

• Chemical name: (RR,SS)/(RS,SR)-methyl 4-(2,4-chlorophenyl)-2-methyl- 7-phenyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate monohydrate
• Formula: C24 H23 Cl2 N O4
• Calculated formula: C24 H22.758 Cl2 N O4
• SMILES: COC(=O)C1=C(C)NC2=C(C1c1ccc(cc1Cl)Cl)C(=O)CC(C2)c1ccccc1.O
• 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: 9.4543 ± 0.0005 Å
• b: 9.7947 ± 0.0006 Å
• c: 13.446 ± 0.0009 Å
• α: 76.436 ± 0.003°
• β: 89.268 ± 0.004°
• γ: 69.471 ± 0.003°
• Cell volume: 1130.23 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes