Information card for entry 2211259

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: c1(cc(OC)ccc1)C(=O)CCn1c2c(nn1)cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-methoxyphenyl)propan-1-one
• Authors of publication: Wu-Lan Zeng; Sai Bi; Hua Zhong; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5801 - o5802
• a: 10.0442 ± 0.0017 Å
• b: 9.7562 ± 0.0017 Å
• c: 14.443 ± 0.002 Å
• α: 90°
• β: 90.254 ± 0.003°
• γ: 90°
• Cell volume: 1415.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No