Information card for entry 2202760

Structure parameters

• Common name: 4-Bromo-1,3-dimethylpyrazole-5-carboxylic acid methyl ester
• Formula: C7 H9 Br N2 O2
• Calculated formula: C7 H9 Br N2 O2
• SMILES: Brc1c(nn(c1C(=O)OC)C)C
• Title of publication: Methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
• Authors of publication: Fangjun Huo; Caixia Yin; Wei Guo; Chizhong Xia; Pin Yang
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2003
• Journal volume: 59
• Pages of publication: o2013 - o2104
• a: 10.226 ± 0.002 Å
• b: 11.207 ± 0.002 Å
• c: 11.778 ± 0.002 Å
• α: 80.75 ± 0.03°
• β: 85.32 ± 0.03°
• γ: 88.7 ± 0.03°
• Cell volume: 1327.7 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No