Information card for entry 4028518

Structure parameters

• Formula: C50 H50 Cl5 N3 O4
• Calculated formula: C50 H50 Cl5 N3 O4
• SMILES: Clc1ccc2N(CCCC)C(=O)[C@@]3(c2c1)[C@H](C(=O)c1ccc(C)cc1)[C@@]1([C@@](O)([C@H]3Nc2ccc(C)cc2)c2ccc(C)cc2)C(=O)N(c2ccc(Cl)cc12)CCCC.C(Cl)(Cl)Cl.Clc1ccc2N(CCCC)C(=O)[C@]3(c2c1)[C@@H](C(=O)c1ccc(C)cc1)[C@]1([C@](O)([C@@H]3Nc2ccc(C)cc2)c2ccc(C)cc2)C(=O)N(c2ccc(Cl)cc12)CCCC.C(Cl)(Cl)Cl
• Title of publication: Construction of Dispirocyclopentanebisoxindoles via Self-Domino Michael-Aldol Reactions of 3-Phenacylideneoxindoles
• Authors of publication: Jing Sun; Ya-Jing Xie; Chao-Guo Yan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8354 - 8365
• a: 10.326 ± 0.004 Å
• b: 15.052 ± 0.006 Å
• c: 16.253 ± 0.007 Å
• α: 97.534 ± 0.006°
• β: 99.983 ± 0.005°
• γ: 94.847 ± 0.006°
• Cell volume: 2451.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.2128
• Residual factor for significantly intense reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.3204
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No