Information card for entry 4032800

Structure parameters

• Formula: C9 H5 N5 O2
• Calculated formula: C9 H5 N5 O2
• SMILES: c1(ccn(c2cnc(cc2)C#N)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: 6.9695 ± 0.0002 Å
• b: 11.9143 ± 0.0003 Å
• c: 22.1069 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.68 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No