Information card for entry 2211833

Structure parameters

• Chemical name: Methyl 7-(4-chlorobenzoyloxy)-1,3-benzodioxole-5-carboxylate
• Formula: C16 H11 Cl O6
• Calculated formula: C16 H11 Cl O6
• SMILES: Clc1ccc(C(=O)Oc2c3OCOc3cc(C(=O)OC)c2)cc1
• Title of publication: Methyl 7-(4-chlorobenzoyloxy)-1,3-benzodioxole-5-carboxylate
• Authors of publication: Hu, Zhi-Qiang; Zheng, Lei; Li, Chang-Jin; Chang, Jun-Biao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o156 - o157
• a: 12.24 ± 0.005 Å
• b: 6.618 ± 0.003 Å
• c: 18.471 ± 0.008 Å
• α: 90°
• β: 95.879 ± 0.007°
• γ: 90°
• Cell volume: 1488.4 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes