Information card for entry 1545467

Structure parameters

• Formula: C40 H54 Br N2 O4 P S
• Calculated formula: C40 H54 Br N2 O4 P S
• SMILES: Brc1ccc2n(c(NS(=O)(=O)c3c(C(C)C)cc(cc3C(C)C)C(C)C)c([P@@](=O)(O[C@H]3[C@H](C(C)C)CC[C@H](C3)C)c3ccccc3)c2c1)C
• Title of publication: Copper-Catalyzed P-H Insertions of α-Imino Carbenes for the Preparation of 3-Phosphinoylindoles.
• Authors of publication: Wang, Lisheng; Wu, Yi; Liu, Yang; Yang, Hua; Liu, Xu; Wang, Jianyi; Li, Xiaoxun; Jiang, Jun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 782 - 785
• a: 10.7121 ± 0.0011 Å
• b: 9.923 ± 0.0011 Å
• c: 19.323 ± 0.002 Å
• α: 90°
• β: 97.966 ± 0.003°
• γ: 90°
• Cell volume: 2034.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No