Information card for entry 2212686

Structure parameters

• Chemical name: Methyl 4-(bromomethyl)benzoate
• Formula: C9 H9 Br O2
• Calculated formula: C9 H9 Br O2
• SMILES: BrCc1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-(bromomethyl)benzoate
• Authors of publication: Yathirajan, H. S.; Bindya, S.; Sarojini, B. K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1334 - o1335
• a: 4.4481 ± 0.0003 Å
• b: 6.186 ± 0.0003 Å
• c: 33.048 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 909.35 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes