Information card for entry 2234500

Structure parameters

• Chemical name: 2-[4-(2-Hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-1-yl]phenol
• Formula: C11 H13 N3 O2
• Calculated formula: C11 H13 N3 O2
• SMILES: n1(nnc(c1)C(O)(C)C)c1ccccc1O
• Title of publication: 2-[4-(2-Hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-1-yl]phenol
• Authors of publication: Zhang, Li-Li; Yu, Kai; Liu, Ling-Ling; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1262
• a: 11.599 ± 0.002 Å
• b: 9.0747 ± 0.0018 Å
• c: 10.743 ± 0.002 Å
• α: 90°
• β: 107.081 ± 0.003°
• γ: 90°
• Cell volume: 1080.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes