Information card for entry 2219176

Structure parameters

• Chemical name: Methyl 6-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Formula: C10 H9 Br O5
• Calculated formula: C10 H9 Br O5
• SMILES: Brc1c(OC)c2OCOc2cc1C(=O)OC
• Title of publication: Methyl 6-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Authors of publication: Fu, Xianshu; Ye, Zihong; Mao, Lifei; Shao, Sasa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1417
• a: 7.6933 ± 0.0012 Å
• b: 8.0616 ± 0.0013 Å
• c: 9.7039 ± 0.0015 Å
• α: 105.062 ± 0.002°
• β: 91.667 ± 0.002°
• γ: 113.457 ± 0.002°
• Cell volume: 527.13 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes