Information card for entry 2218749

Structure parameters

• Chemical name: Methyl 5-(2-bromoacetyl)-2-propoxybenzoate
• Formula: C13 H15 Br O4
• Calculated formula: C13 H15 Br O4
• SMILES: BrCC(=O)c1cc(c(OCCC)cc1)C(=O)OC
• Title of publication: Methyl 5-(2-bromoacetyl)-2-propoxybenzoate
• Authors of publication: Ke, Jiang; Guan-Hong, Xu; Fei, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1242
• a: 16.292 ± 0.003 Å
• b: 10.534 ± 0.002 Å
• c: 7.816 ± 0.0016 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 1340.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes