Information card for entry 2210178

Structure parameters

• Chemical name: (Dimethoxyphosphoryl)(phenyl)methyl benzoate
• Formula: C16 H17 O5 P
• Calculated formula: C16 H17 O5 P
• SMILES: P(=O)(C(c1ccccc1)OC(=O)c1ccccc1)(OC)OC
• Title of publication: (Dimethoxyphosphoryl)(phenyl)methyl benzoate
• Authors of publication: Fang, Hua; Zeng, Zhi-Ping; Fang, Mei-Juan; Ji, Tao; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3797 - o3798
• a: 9.4 ± 0.002 Å
• b: 10.739 ± 0.002 Å
• c: 31.821 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3212.2 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes