Information card for entry 2218376

Structure parameters

• Chemical name: Methyl 5-bromo-2-chloropyridine-3-carboxylate
• Formula: C7 H5 Br Cl N O2
• Calculated formula: C7 H5 Br Cl N O2
• SMILES: Brc1cc(c(Cl)nc1)C(=O)OC
• Title of publication: Methyl 5-bromo-2-chloropyridine-3-carboxylate
• Authors of publication: Ma, Yi; Liu, Ya-Lun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1072
• a: 3.978 ± 0.002 Å
• b: 8.153 ± 0.003 Å
• c: 14.04 ± 0.002 Å
• α: 96.89 ± 0.02°
• β: 96.2 ± 0.03°
• γ: 100.7 ± 0.02°
• Cell volume: 440.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No