Information card for entry 2212355

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(3-chlorophenyl)propan-1-one
• Formula: C15 H12 Cl N3 O
• Calculated formula: C15 H12 Cl N3 O
• SMILES: Clc1cccc(c1)C(=O)CCn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-chlorophenyl)propan-1-one
• Authors of publication: Wu-Lan Zeng; Sai Bi; Na-Na Tian; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o617 - o618
• a: 7.4919 ± 0.0009 Å
• b: 7.9858 ± 0.001 Å
• c: 11.4486 ± 0.0014 Å
• α: 92.948 ± 0.002°
• β: 96.711 ± 0.002°
• γ: 102.841 ± 0.002°
• Cell volume: 661.13 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes