Information card for entry 2215060

Structure parameters

• Chemical name: Methyl 7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine- 6-carboxylate
• Formula: C13 H12 Br N5 O2
• Calculated formula: C13 H12 Br N5 O2
• SMILES: Brc1ccc(C2n3nnnc3NC(=C2C(=O)OC)C)cc1
• Title of publication: Methyl 7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Chang-Sheng Yao; Chen-Xia Yu; Lei Song; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3808 - o3808
• a: 17.907 ± 0.002 Å
• b: 10.1825 ± 0.0012 Å
• c: 7.5055 ± 0.0008 Å
• α: 90°
• β: 92.166 ± 0.006°
• γ: 90°
• Cell volume: 1367.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes