Information card for entry 4033214

Structure parameters

• Formula: C40 H31 Cl N2 O2
• Calculated formula: C40 H31 Cl N2 O2
• SMILES: c12ccccc1c1c([C@@]3(C(=O)N(Cc4ccccc4)c4c3cc(cc4)Cl)[C@H](C[C@H]1c1ccccc1)C(=O)c1ccc(C)cc1)[nH]2
• Title of publication: TfOH-Catalyzed One-Pot Domino Reaction for Diastereoselective Synthesis of Polysubstituted Tetrahydrospiro[carbazole-1,3'-indoline]s.
• Authors of publication: Yang, Ren-Yin; Sun, Jing; Tao, Yao; Sun, Qiu; Yan, Chao-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13277 - 13287
• a: 12.0103 ± 0.0008 Å
• b: 12.0103 ± 0.0008 Å
• c: 43.759 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6312.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.2475
• Residual factor for significantly intense reflections: 0.168
• Weighted residual factors for significantly intense reflections: 0.4082
• Weighted residual factors for all reflections included in the refinement: 0.4526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No