Information card for entry 4028523

Structure parameters

• Formula: C34 H26 Cl2 N2 O4
• Calculated formula: C34 H26 Cl2 N2 O4
• SMILES: c12ccc(cc1[C@]1(C(=O)N2)[C@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3c2cc(cc3)Cl)[C@@](C1)(c1ccc(C)cc1)O)Cl.c12ccc(cc1[C@@]1(C(=O)N2)[C@@H](C(=O)c2ccc(C)cc2)[C@@]2(C(=O)Nc3c2cc(cc3)Cl)[C@](C1)(c1ccc(C)cc1)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: 11.2621 ± 0.0009 Å
• b: 16.9401 ± 0.0015 Å
• c: 14.7831 ± 0.0013 Å
• α: 90°
• β: 100.165 ± 0.003°
• γ: 90°
• Cell volume: 2776.1 ± 0.4 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: 0.1679
• Residual factor for significantly intense reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.2526
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No