Information card for entry 4028519

Structure parameters

• Formula: C52 H45 Cl2 N3 O5
• Calculated formula: C52 H45 Cl2 N3 O5
• SMILES: c1cc(C)ccc1C(=O)[C@@H]1[C@@]2(C(=O)N(c3c2cc(cc3)Cl)Cc2ccccc2)[C@H]([C@](c2ccc(C)cc2)([C@@]21C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)O)N1CCOCC1.c1cc(C)ccc1C(=O)[C@H]1[C@]2(C(=O)N(c3c2cc(cc3)Cl)Cc2ccccc2)[C@@H]([C@@](c2ccc(C)cc2)([C@]21C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)O)N1CCOCC1
• 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: 10.2599 ± 0.0017 Å
• b: 12.206 ± 0.002 Å
• c: 20.525 ± 0.004 Å
• α: 95.768 ± 0.002°
• β: 104.41 ± 0.002°
• γ: 102.815 ± 0.002°
• Cell volume: 2394.3 ± 0.7 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: 0.1547
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No