Information card for entry 2207697

Structure parameters

• Chemical name: Methyl 2-benzyloxy-6-(2-methyl-1,3-dioxolan-2-yl)benzoate monohydrate
• Formula: C12 H16 O6
• Calculated formula: C12 H16 O6
• SMILES: c1(cccc(c1C(=O)OC)C1(C)OCCO1)O.O
• Title of publication: Methyl 2-benzyloxy-6-(2-methyl-1,3-dioxolan-2-yl)benzoate monohydrate
• Authors of publication: Li, Yuanxiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4225 - o4226
• a: 8.3939 ± 0.001 Å
• b: 15.8376 ± 0.0019 Å
• c: 9.9983 ± 0.0012 Å
• α: 90°
• β: 109.821 ± 0.002°
• γ: 90°
• Cell volume: 1250.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes