Information card for entry 2019050

Structure parameters

• Chemical name: Methyl 4-bromo-3,5-dimethoxybenzoate
• Formula: C10 H11 Br O4
• Calculated formula: C10 H11 Br O4
• SMILES: COC(=O)c1cc(OC)c(c(c1)OC)Br
• Title of publication: Br···O contacts and π‒π stacking dominate the packing in methyl 4-bromo-3,5-dimethoxybenzoate
• Authors of publication: Saeed, Aamer; Qasim, Muhammad; Simpson, Jim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 790 - 793
• a: 19.1372 ± 0.0011 Å
• b: 63.972 ± 0.004 Å
• c: 6.9053 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8453.8 ± 0.9 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes