Information card for entry 2210177

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(4-chlorophenyl)propan-1-one
• Formula: C15 H12 Cl N3 O
• Calculated formula: C15 H12 Cl N3 O
• SMILES: Clc1ccc(cc1)C(=O)CCn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-chlorophenyl)propan-1-one
• Authors of publication: Jun Wan; Wu-Lan Zeng; Yue-Qin Yu; Sai Bi; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4203 - o4204
• a: 22.183 ± 0.007 Å
• b: 10.444 ± 0.003 Å
• c: 12.326 ± 0.004 Å
• α: 90°
• β: 106.705 ± 0.005°
• γ: 90°
• Cell volume: 2735.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes