Information card for entry 2203113

Structure parameters

• Chemical name: 3-Chloromethyl-5-methoxy-4-methoxycarbonyl-3-oxo-2,3-dihydro-[1,3]oxaphosphole monohydrate
• Formula: C7 H12 Cl O6 P
• Calculated formula: C7 H12 Cl O6 P
• SMILES: P1(=O)(C(=C(OC)OC1)C(=O)OC)CCl.O
• Title of publication: 3-Chloromethyl-5-methoxy-4-methoxycarbonyl-3-oxo-2,3-dihydro-[1,3]oxaphosphole monohydrate
• Authors of publication: Ciptadi, Ciptadi; Cristau, Henri Jean; Bekro, Yves Alain; Tillard, Monique; Virieux, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o99 - o101
• a: 7.6307 ± 0.0007 Å
• b: 8.5404 ± 0.0008 Å
• c: 9.1204 ± 0.001 Å
• α: 71.019 ± 0.009°
• β: 81.102 ± 0.008°
• γ: 72.999 ± 0.008°
• Cell volume: 536.32 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes