Information card for entry 7208846

Structure parameters

• Formula: C28 H28 Cl2 N4 O8 S
• Calculated formula: C28 H28 Cl2 N4 O8 S
• SMILES: ClCCl.s1c([C@H]2N3[C@]([C@@H]4[C@H]2C(=O)N(C4=O)CC)([C@H]2C(=O)N(C(=O)[C@H]2[C@H]3c2ccc(N(=O)=O)cc2)CC)C(=O)OC)ccc1.ClCCl.s1c([C@@H]2N3[C@@]([C@H]4[C@@H]2C(=O)N(C4=O)CC)([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]3c2ccc(N(=O)=O)cc2)CC)C(=O)OC)ccc1
• Title of publication: One-pot double [3 + 2] cycloaddition for diastereoselective synthesis of tetracyclic pyrrolidine compounds
• Authors of publication: Lu, Qing; Song, Gonghua; Jasinski, Jerry P.; Keeley, Amanda C.; Zhang, Wei
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3010
• a: 11.5934 ± 0.0004 Å
• b: 23.9267 ± 0.0007 Å
• c: 12.5474 ± 0.0005 Å
• α: 90°
• β: 116.043 ± 0.004°
• γ: 90°
• Cell volume: 3127.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No