Information card for entry 2001227

Structure parameters

• Chemical name: (+)-6-[(4-chlorophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl-1H- benzotriazole
• Formula: C16 H13 Cl N6
• Calculated formula: C16 H13 Cl N6
• SMILES: Clc1ccc(cc1)[C@@H](c1ccc2c(c1)n(C)nn2)n1ncnc1
• 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: 5.116 ± 0.001 Å
• b: 10.572 ± 0.002 Å
• c: 28.87 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.5 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0861
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.2802
• Weighted residual factors for significantly intense reflections: 0.0628
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No