Information card for entry 4028516

Structure parameters

• Formula: C49 H40 Cl2 N2 O5
• Calculated formula: C49 H40 Cl2 N2 O5
• SMILES: c1ccccc1CN1c2ccc(cc2[C@@]2(C1=O)[C@](c1ccc(C)cc1)([C@H]([C@]1(c3c(ccc(c3)Cl)N(Cc3ccccc3)C1=O)[C@@H]2C(=O)c1ccc(C)cc1)OC)O)Cl.c1ccccc1CN1c2ccc(cc2[C@]2(C1=O)[C@@](c1ccc(C)cc1)([C@@H]([C@@]1(c3c(ccc(c3)Cl)N(Cc3ccccc3)C1=O)[C@H]2C(=O)c1ccc(C)cc1)OC)O)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: 10.438 ± 0.002 Å
• b: 12.642 ± 0.003 Å
• c: 17.628 ± 0.004 Å
• α: 81.504 ± 0.003°
• β: 80.904 ± 0.003°
• γ: 88.886 ± 0.003°
• Cell volume: 2271.7 ± 0.9 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: 0.1341
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No