Information card for entry 2001228

Structure parameters

• Chemical name: (+)-6-[(4-Chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H- benzotriazole Hydrobromide Monohydrate
• Formula: C16 H16 Br Cl N6 O
• Calculated formula: C16 H16 Br Cl N6 O
• Title of publication: Structure and absolute configuration of (+)-6-[(4-chlorophenyl)(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1-methyl-1<i>H</i>-benzotriazole (vorozole) and its hydrobromide monohydrate
• Authors of publication: Peeters, O. M.; Schuerman, G. S.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1958 - 1961
• a: 6.008 ± 0.003 Å
• b: 8.401 ± 0.004 Å
• c: 35.92 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813 ± 1.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0451
• Goodness-of-fit parameter for significantly intense reflections: 1.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No