Information card for entry 2230833

Structure parameters

• Chemical name: (<i>S</i>)-2-[1-(4-Bromophenyl)-1-hydroxyethyl]-5,5-dimethyl-1,3,2- dioxaphosphinane 2-oxide
• Formula: C13 H18 Br O4 P
• Calculated formula: C13 H18 Br O4 P
• SMILES: Brc1ccc(cc1)[C@@](C)(O)P1(=O)OCC(CO1)(C)C
• Title of publication: (<i>S</i>)-2-[1-(4-Bromophenyl)-1-hydroxyethyl]-5,5-dimethyl-1,3,2-dioxaphosphinane 2-oxide
• Authors of publication: Wang, Chubei; Peng, Hao; He, Hongwu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1739
• a: 11.0662 ± 0.0017 Å
• b: 11.3149 ± 0.0018 Å
• c: 11.9609 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1497.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes