Information card for entry 2234296

Structure parameters

• Chemical name: (1<i>H</i>-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethylpropanoate
• Formula: C12 H15 N3 O2
• Calculated formula: C12 H15 N3 O2
• SMILES: O=C(C(C)(C)C)OCn1nnc2c1cccc2
• Title of publication: (1<i>H</i>-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethylpropanoate
• Authors of publication: Xu, Sen; Shen, Yingzhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1066
• a: 8.1507 ± 0.0003 Å
• b: 16.7258 ± 0.0008 Å
• c: 9.2967 ± 0.0004 Å
• α: 90°
• β: 98.354 ± 0.003°
• γ: 90°
• Cell volume: 1253.94 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes