Information card for entry 2206742

Structure parameters

• Chemical name: 1-(4-Methylphenylsulfonyl)-1H-1,2,3-benzotriazole
• Formula: C13 H11 N3 O2 S
• Calculated formula: C13 H11 N3 O2 S
• SMILES: S(=O)(=O)(n1nnc2ccccc12)c1ccc(cc1)C
• Title of publication: 1-(4-Methylphenylsulfonyl)-1<i>H</i>-1,2,3-benzotriazole: sheets built from C—H···N, C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2795 - o2797
• a: 7.4211 ± 0.0003 Å
• b: 9.2176 ± 0.0003 Å
• c: 9.7823 ± 0.0003 Å
• α: 98.614 ± 0.003°
• β: 104.249 ± 0.002°
• γ: 102.684 ± 0.003°
• Cell volume: 617.87 ± 0.04 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: 0.047
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No