Information card for entry 2227321

Structure parameters

• Chemical name: Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7- dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C14 H11 Br F3 N5 O2
• Calculated formula: C14 H11 Br F3 N5 O2
• SMILES: Brc1ccc(C2n3nnnc3NC(=C2C(=O)OCC)C(F)(F)F)cc1
• Title of publication: Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Shen, Shi-De; Feng, Xiao-Dong; Yang, Wei-Hua; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2421
• a: 18.773 ± 0.002 Å
• b: 10.4716 ± 0.0011 Å
• c: 7.87 ± 0.0008 Å
• α: 90°
• β: 92.27 ± 0.03°
• γ: 90°
• Cell volume: 1545.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes