Information card for entry 4033216

Structure parameters

• Formula: C39 H35 Cl N2 O2
• Calculated formula: C39 H35 Cl N2 O2
• SMILES: Cn1c2ccccc2c2c1[C@@]1(c3c(ccc(c3)Cl)N(Cc3ccccc3)C1=O)[C@H]([C@H]1[C@H]2CCCC1)C(=O)c1ccc(C)cc1.Cn1c2ccccc2c2c1[C@]1(c3c(ccc(c3)Cl)N(Cc3ccccc3)C1=O)[C@@H]([C@@H]1[C@@H]2CCCC1)C(=O)c1ccc(C)cc1
• 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: 12.5051 ± 0.0019 Å
• b: 9.5333 ± 0.0015 Å
• c: 26.477 ± 0.004 Å
• α: 90°
• β: 100.969 ± 0.005°
• γ: 90°
• Cell volume: 3098.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.268
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No