Information card for entry 2236762

Structure parameters

• Chemical name: 3-[(<i>R</i>)-1-Hydroxybutan-2-yl]-1,2,3-benzotriazin-4(3<i>H</i>)-one
• Formula: C11 H13 N3 O2
• Calculated formula: C11 H13 N3 O2
• SMILES: O=c1n(nnc2c1cccc2)[C@@H](CO)CC
• Title of publication: 3-[(<i>R</i>)-1-Hydroxybutan-2-yl]-1,2,3-benzotriazin-4(3<i>H</i>)-one
• Authors of publication: Rocha-Alonzo, Fernando; Morales-Morales, David; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Parra-Hake, Miguel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3240 - o3241
• a: 8.9668 ± 0.0013 Å
• b: 10.1506 ± 0.0015 Å
• c: 12.0238 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1094.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes