Information card for entry 4028515

Structure parameters

• Formula: C33 H24 Cl2 N2 O5
• Calculated formula: C33 H24 Cl2 N2 O5
• SMILES: c12cc(ccc1NC(=O)[C@]12[C@@H]([C@@](c2ccccc2)([C@]2([C@H]1C(=O)c1ccccc1)C(=O)Nc1ccc(cc21)Cl)O)OC)Cl.c12cc(ccc1NC(=O)[C@@]12[C@H]([C@](c2ccccc2)([C@@]2([C@@H]1C(=O)c1ccccc1)C(=O)Nc1ccc(cc21)Cl)O)OC)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: 10.642 ± 0.003 Å
• b: 14.408 ± 0.004 Å
• c: 24.489 ± 0.007 Å
• α: 90°
• β: 101.997 ± 0.004°
• γ: 90°
• Cell volume: 3672.9 ± 1.8 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: 0.1238
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No