Information card for entry 7155252

Structure parameters

• Formula: C9 H13 N3 O3
• Calculated formula: C9 H13 N3 O3
• SMILES: [nH]1nc(cc1C(=O)N(C)C)C(=O)OCC
• Title of publication: [3 + 2] cycloaddition and subsequent oxidative dehydrogenation between alkenes and diazo compounds: a simple and direct approach to pyrazoles using TBAI/TBHP.
• Authors of publication: Shao, Ying; Tong, Jingjing; Zhao, Yanwei; Zheng, Hao; Ma, Liang; Ma, Meihua; Wan, Xiaobing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 8486 - 8492
• a: 26.518 ± 0.014 Å
• b: 6.018 ± 0.003 Å
• c: 18.911 ± 0.008 Å
• α: 90°
• β: 134.5 ± 0.02°
• γ: 90°
• Cell volume: 2153 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No