Information card for entry 2225261

Structure parameters

• Chemical name: Ethyl [1-(4-bromophenyl)-1-hydroxy-3-oxobutyl](phenyl)phosphinate monohydrate
• Formula: C18 H22 Br O5 P
• Calculated formula: C18 H22 Br O5 P
• SMILES: Brc1ccc([C@]([P@@](=O)(OCC)c2ccccc2)(O)CC(=O)C)cc1.O
• Title of publication: Ethyl [1-(4-bromophenyl)-1-hydroxy-3-oxobutyl](phenyl)phosphinate monohydrate
• Authors of publication: Samanta, Sampak; Perera, Sandun; Broker, Grant A.; Zhao, Cong-Gui; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o569
• a: 10.14 ± 0.002 Å
• b: 5.7779 ± 0.0012 Å
• c: 16.691 ± 0.003 Å
• α: 90°
• β: 104.79 ± 0.03°
• γ: 90°
• Cell volume: 945.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes