Information card for entry 4032803

Structure parameters

• Formula: C7 H4 Br N5 O2
• Calculated formula: C7 H4 Br N5 O2
• SMILES: c1(ccn(c2ncc(cn2)Br)n1)N(=O)=O
• Title of publication: Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles.
• Authors of publication: Huang, Adrian; Wo, Kellie; Lee, So Yeun Christine; Kneitschel, Nika; Chang, Jennifer; Zhu, Kathleen; Mello, Tatsiana; Bancroft, Laura; Norman, Natalie J.; Zheng, Shao-Liang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 8864 - 8872
• a: 5.9065 ± 0.0002 Å
• b: 23.8475 ± 0.0007 Å
• c: 6.561 ± 0.0002 Å
• α: 90°
• β: 106.476 ± 0.0009°
• γ: 90°
• Cell volume: 886.2 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No