Information card for entry 1553574

Structure parameters

• Formula: C19 H23 Br N O3 P
• Calculated formula: C19 H23 Br N O3 P
• SMILES: Brc1ccc(cc1)N[C@H](c1ccccc1)C(=C)P(=O)(OCC)OCC
• Title of publication: Palladium-catalyzed asymmetric allylic amination: enantioselective synthesis of chiral α-methylene substituted β-aminophosphonates
• Authors of publication: Wang, Xubin; Wang, Xiaoming; Han, Zhaobin; Wang, Zheng; Ding, Kuiling
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 271
• a: 9.8916 ± 0.0007 Å
• b: 26.4389 ± 0.0019 Å
• c: 7.7778 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.1 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No