Information card for entry 2207209

Structure parameters

• Chemical name: 4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Formula: C16 H13 Br O6
• Calculated formula: C16 H13 Br O6
• SMILES: Brc1c2OCOc2c(OC)cc1C(=O)Oc1ccc(OC)cc1
• Title of publication: 4-Methoxyphenyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• Authors of publication: Zheng, Lei; Zheng, Xiu-Fang; Zhang, Dan; Chang, Jun-Biao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3786 - o3787
• a: 4.1749 ± 0.0012 Å
• b: 18.874 ± 0.005 Å
• c: 19.335 ± 0.006 Å
• α: 90°
• β: 90.618 ± 0.005°
• γ: 90°
• Cell volume: 1523.5 ± 0.8 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: 0.0707
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes