Information card for entry 4033209

Structure parameters

• Formula: C36 H31 Cl N2 O3
• Calculated formula: C36 H31 Cl N2 O3
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@@H](C(=O)OCC)C[C@@H](c1ccccc1)c1c2n(C)c2c1cccc2.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@H](C(=O)OCC)C[C@H](c1ccccc1)c1c2n(C)c2c1cccc2
• 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: 10.3202 ± 0.0013 Å
• b: 15.352 ± 0.0019 Å
• c: 20.375 ± 0.003 Å
• α: 69.201 ± 0.004°
• β: 81.721 ± 0.004°
• γ: 89.922 ± 0.004°
• Cell volume: 2982 ± 0.7 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: 0.2269
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No