Information card for entry 7219032

Structure parameters

• Formula: C49 H44 Cl3 N3 O8
• Calculated formula: C49 H44 Cl3 N3 O8
• SMILES: CCOC(=O)C1=C[C@@]([C@@]2([C@@H]([C@]31C(=O)N(c1c3cc(cc1)Cl)Cc1ccccc1)C(=O)OCC)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)(c1ccc(cc1)Cl)O.C(=O)N(C)C.CCOC(=O)C1=C[C@]([C@]2([C@H]([C@@]31C(=O)N(c1c3cc(cc1)Cl)Cc1ccccc1)C(=O)OCC)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)(c1ccc(cc1)Cl)O.C(=O)N(C)C
• Title of publication: Construction of dispirocyclohexyl-3,3’-bisoxindole and dispirocyclopentyl-3,3’-bisoxindole via cycloaddition reactions of N-benzylbenzimidazolium salts with 2-(2-oxoindolin-3-ylidene)acetates†
• Authors of publication: Yan, Chao Guo; Sun, Jing; Shen, Guo-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.5355 ± 0.0012 Å
• b: 12.0272 ± 0.0013 Å
• c: 16.4726 ± 0.0017 Å
• α: 105.258 ± 0.003°
• β: 90.346 ± 0.003°
• γ: 91.168 ± 0.003°
• Cell volume: 2204.2 ± 0.4 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: 0.1009
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No