Information card for entry 1550657

Structure parameters

• Formula: C29 H31 N O
• Calculated formula: C29 H31 N O
• SMILES: O(c1ccc(N2[C@@H](c3c(cccc3)[C@@]2(/C=C(C=C)\C)CCc2ccccc2)C)cc1)C.O(c1ccc(N2[C@H](c3c(cccc3)[C@]2(/C=C(C=C)\C)CCc2ccccc2)C)cc1)C
• Title of publication: Rhodium(III)-Catalyzed Diverse [4+1] Annulation of Arenes with 1,3-Enynes via sp3/sp2 C-H Activation and 1,4-Rhodium Migration
• Authors of publication: Bai, Da-Chang; xia, jintao; song, fangfang; li, xueyan; Liu, Bingxian; liu, lihong; zheng, guangfan; Yang, Xifa; Sun, Jiaqiong; Li, Xingwei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.6917 ± 0.0002 Å
• b: 22.9933 ± 0.0005 Å
• c: 10.4658 ± 0.0002 Å
• α: 90°
• β: 112.22 ± 0.001°
• γ: 90°
• Cell volume: 2381.82 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No