Information card for entry 2224528

Structure parameters

• Chemical name: Methyl 1-bromo-2-naphthoate
• Formula: C12 H9 Br O2
• Calculated formula: C12 H9 Br O2
• SMILES: Brc1c2c(ccc1C(=O)OC)cccc2
• Title of publication: Methyl 1-bromo-2-naphthoate
• Authors of publication: Ru, Zong-Ling; Wang, Guo-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3264
• a: 9.3614 ± 0.0019 Å
• b: 9.3014 ± 0.0019 Å
• c: 12.069 ± 0.002 Å
• α: 90°
• β: 93.66 ± 0.03°
• γ: 90°
• Cell volume: 1048.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes