Information card for entry 2203024

Structure parameters

• Chemical name: 2-Benzoyl-3-cyclohexyl-4-(p-methoxyphenyl)-5-phenylpyrrolidine-3-spiro- 3'-chroman-4'-one
• Formula: C38 H37 N O4
• Calculated formula: C38 H37 N O4
• SMILES: N1([C@@H]([C@H]([C@@]2([C@H]1C(=O)c1ccccc1)C(=O)c1c(cccc1)OC2)c1ccc(cc1)OC)c1ccccc1)C1CCCCC1.N1([C@H]([C@@H]([C@]2([C@@H]1C(=O)c1ccccc1)C(=O)c1c(cccc1)OC2)c1ccc(cc1)OC)c1ccccc1)C1CCCCC1
• Title of publication: 2-Benzoyl-3-cyclohexyl-4-(<i>p</i>-methoxyphenyl)-5-phenylpyrrolidine-3-spiro-3'-chroman-4'-one
• Authors of publication: G. Usha; S. Selvanayagam; M. Yogavel; D. Velmurugan; A. Amalraj; R. Raghunathan; S. Shanmuga Sundara Raj; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1572 - o1574
• a: 11.8945 ± 0.0003 Å
• b: 19.2698 ± 0.0004 Å
• c: 27.0279 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6194.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes