Information card for entry 2206584

Structure parameters

• Chemical name: 3,4,5-Trimethoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Formula: C18 H17 Br O8
• Calculated formula: C18 H17 Br O8
• SMILES: Brc1c2OCOc2c(OC)cc1C(=O)Oc1cc(OC)c(OC)c(OC)c1
• Title of publication: 3,4,5-Trimethoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Authors of publication: Zheng, Lei; Guo, Boying; Zheng, Xiufang; Chen, Juan; Chang, Junbiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2508 - o2509
• a: 8.6563 ± 0.0016 Å
• b: 7.633 ± 0.0012 Å
• c: 26.927 ± 0.004 Å
• α: 90°
• β: 95.403 ± 0.009°
• γ: 90°
• Cell volume: 1771.3 ± 0.5 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: 0.0858
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes