Information card for entry 1554487

Structure parameters

• Formula: C37 H31 N3 O4 S
• Calculated formula: C37 H31 N3 O4 S
• SMILES: S(=O)(=O)(OCC[C@H]1[C@@H]([C@H](c2n(c3ccccc3c2C1(C#N)C#N)C(=O)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Organocatalytic asymmetric synthesis of tetrahydrocarbazoles via an inverse-electron-demand Diels‒Alder reaction of 2,3-indole-dienes with enals
• Authors of publication: Gu, Bo-Qi; Yang, Wu-Lin; Wu, Shu-Xiao; Wang, Yan-Bing; Deng, Wei-Ping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3430
• a: 13.6363 ± 0.0006 Å
• b: 8.5322 ± 0.0003 Å
• c: 15.2209 ± 0.0008 Å
• α: 90°
• β: 116.205 ± 0.001°
• γ: 90°
• Cell volume: 1588.9 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No