Information card for entry 2220583

Structure parameters

• Chemical name: Methyl 5-bromo-6-methylpicolinate
• Formula: C8 H8 Br N O2
• Calculated formula: C8 H8 Br N O2
• SMILES: Cc1nc(ccc1Br)C(=O)OC
• Title of publication: Methyl 5-bromo-6-methylpicolinate
• Authors of publication: Wu, Ya-Ming; Wu, Chun-Ming; Wang, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o134
• a: 18.518 ± 0.004 Å
• b: 4.104 ± 0.0008 Å
• c: 12.442 ± 0.003 Å
• α: 90°
• β: 109.52 ± 0.03°
• γ: 90°
• Cell volume: 891.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes