Information card for entry 4032801

Structure parameters

• Formula: C8 H5 Br N4 O2
• Calculated formula: C8 H5 Br N4 O2
• SMILES: c1c(ccc(n1)n1ccc(n1)N(=O)=O)Br
• 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: 3.7784 ± 0.0001 Å
• b: 24.5524 ± 0.0006 Å
• c: 9.8852 ± 0.0003 Å
• α: 90°
• β: 97.1767 ± 0.0016°
• γ: 90°
• Cell volume: 909.85 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No