Information card for entry 2212485

Structure parameters

• Common name: (S)-phencyphos monohydrate
• Chemical name: 2-Hydroxy-5,5-dimethyl-4-phenyl-1,3,2-dioxaphosphorinan-2-one monohydrate
• Formula: C11 H17 O5 P
• Calculated formula: C11 H17 O5 P
• SMILES: [P@@]1(=O)(O[C@H](C(C)(CO1)C)c1ccccc1)O.O
• Title of publication: 2-Hydroxy-5,5-dimethyl-4-phenyl-1,3,2-dioxaphosphorinan-2-one monohydrate
• Authors of publication: Samas, Brian; Groendyke, Todd; Blackburn, Anthony C; Godrej, Delara B
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1276 - o1278
• a: 6.017 ± 0.002 Å
• b: 8.219 ± 0.003 Å
• c: 25.475 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes