Information card for entry 1554583

Structure parameters

• Formula: C36 H32 Br N O4 P2
• Calculated formula: C36 H32 Br N O4 P2
• SMILES: Brc1ccc(cc1)[C@@H]1N[C@@H]([C@H](P(=O)(c2ccccc2)c2ccccc2)[C@H]1P(=O)(c1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: Enantiodivergent synthesis of 1,2-bis(diphenylphosphino)ethanes via asymmetric [3 + 2]-cycloaddition
• Authors of publication: Liu, Bing; Li, Wenbo; Wu, Hai-Hong; Zhang, Junliang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 694
• a: 28.168 ± 0.003 Å
• b: 11.3424 ± 0.0013 Å
• c: 10.2126 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3262.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No