Information card for entry 2201208

Structure parameters

• Common name: Spiropyrrolidine
• Chemical name: Spiro[5-carbomethoxy-2-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolidine-3,3'- chroman-4'-one]
• Formula: C28 H27 N O5
• Calculated formula: C28 H27 N O5
• SMILES: N1[C@@H]([C@]2(C(=O)c3ccccc3OC2)[C@H]([C@@H]1C(=O)OC)c1ccc(cc1)C)c1ccc(OC)cc1.N1[C@H]([C@@]2(C(=O)c3ccccc3OC2)[C@@H]([C@H]1C(=O)OC)c1ccc(cc1)C)c1ccc(OC)cc1
• Title of publication: Spiro[5-carbomethoxy-2-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrolidine-3,3'-chroman-4'-one]
• Authors of publication: M. Nilofar Nissa; V. Rajakannan; Moon-Jib Kim; G. Subramaniyan; R. Raghunathan; D.Velmurugan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o691 - o693
• a: 12.4779 ± 0.0006 Å
• b: 18.0879 ± 0.0019 Å
• c: 10.458 ± 0.0019 Å
• α: 90°
• β: 92.782 ± 0.009°
• γ: 90°
• Cell volume: 2357.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1375
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes