Information card for entry 2219830

Structure parameters

• Chemical name: (3<i>RS</i>,4<i>SR</i>)-Methyl 4-(2-chloro-5,8-dimethoxyquinolin-3-yl)-1-phenylpyrrolidine-3-carboxylate
• Formula: C23 H23 Cl N2 O4
• Calculated formula: C23 H23 Cl N2 O4
• SMILES: c1(c(cc2c(ccc(c2n1)OC)OC)[C@H]1[C@@H](CN(C1)c1ccccc1)C(=O)OC)Cl.c1(c(cc2c(ccc(c2n1)OC)OC)[C@@H]1[C@H](CN(C1)c1ccccc1)C(=O)OC)Cl
• Title of publication: (3<i>RS</i>,4<i>SR</i>)-Methyl 4-(2-chloro-5,8-dimethoxyquinolin-3-yl)-1-phenylpyrrolidine-3-carboxylate
• Authors of publication: Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Rhouati, Salah; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2089 - o2090
• a: 9.579 ± 0.001 Å
• b: 17.518 ± 0.001 Å
• c: 12.944 ± 0.002 Å
• α: 90°
• β: 109.01 ± 0.02°
• γ: 90°
• Cell volume: 2053.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes