Information card for entry 4032796

Structure parameters

• Formula: C10 H9 N3 O4 S
• Calculated formula: C10 H9 N3 O4 S
• SMILES: CS(=O)(=O)c1ccc(cc1)n1ccc(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: 13.7446 ± 0.0009 Å
• b: 10.6979 ± 0.0007 Å
• c: 16.3339 ± 0.0011 Å
• α: 90°
• β: 110.418 ± 0.001°
• γ: 90°
• Cell volume: 2250.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No