Information card for entry 2231750

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol
• Formula: C21 H17 Cl2 N3 O
• Calculated formula: C21 H17 Cl2 N3 O
• SMILES: Clc1c(C[C@@H](n2nnc3c2cccc3)[C@H](O)c2ccccc2)c(Cl)ccc1.Clc1c(C[C@H](n2nnc3c2cccc3)[C@@H](O)c2ccccc2)c(Cl)ccc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol
• Authors of publication: Özel Güven, Özden; Çapanlar, Seval; Coles, Simon J.; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2510
• a: 9.3894 ± 0.0002 Å
• b: 9.4947 ± 0.0002 Å
• c: 21.2687 ± 0.0003 Å
• α: 91.415 ± 0.002°
• β: 92.324 ± 0.002°
• γ: 90.406 ± 0.001°
• Cell volume: 1893.9 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes