Information card for entry 4032788

Structure parameters

• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: c1(ccn(C/C=C/c2ccccc2)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: 6.9102 ± 0.0002 Å
• b: 7.5569 ± 0.0003 Å
• c: 21.8746 ± 0.0007 Å
• α: 95.895 ± 0.002°
• β: 96.939 ± 0.002°
• γ: 94.396 ± 0.002°
• Cell volume: 1123.32 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No