Information card for entry 2209977

Structure parameters

• Chemical name: Methyl (Z)-2-(bromomethyl)-3-(3,4-methylenedioxyphenyl)prop-2-enoate
• Formula: C12 H11 Br O4
• Calculated formula: C12 H11 Br O4
• SMILES: c1(cc2c(cc1)OCO2)/C=C(/C(=O)OC)CBr
• Title of publication: Methyl (<i>Z</i>)-2-(bromomethyl)-3-(3,4-methylenedioxyphenyl)prop-2-enoate
• Authors of publication: Bortoluzzi, Adailton J.; Fernandes, Luciano; Sá, Marcus M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3391 - o3392
• a: 6.725 ± 0.003 Å
• b: 8.845 ± 0.002 Å
• c: 9.941 ± 0.001 Å
• α: 91.41 ± 0.02°
• β: 90.98 ± 0.02°
• γ: 98.49 ± 0.002°
• Cell volume: 584.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes