Information card for entry 7116123

Structure parameters

• Formula: C40 H30 Cl N3 O
• Calculated formula: C40 H30 Cl N3 O
• SMILES: Clc1cc([C@@H]2[C@]3(C(=O)N(c4c3cccc4)Cc3ccccc3)c3c([nH]c4c3cccc4)[C@H]2c2[nH]c3ccccc3c2C)ccc1
• Title of publication: Highly diastereo- and enantioselective construction of a spiro[cyclopenta[b]indole-1,3?-oxindole] scaffold via catalytic asymmetric formal [3+2] cycloadditions
• Authors of publication: Wei Tan; Xin Li; Yu-Xin Gong; Meng-Di Ge; Feng Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15901
• a: 12.3755 ± 0.0014 Å
• b: 12.5125 ± 0.0015 Å
• c: 22.536 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3489.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No