Information card for entry 2214321

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(4-ethylphenyl)propan-1-one
• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• SMILES: O=C(c1ccc(CC)cc1)CCn1c2ccccc2nn1
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-ethylphenyl)propan-1-one
• Authors of publication: Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3219 - o3219
• a: 5.7577 ± 0.0005 Å
• b: 13.9599 ± 0.0012 Å
• c: 18.6746 ± 0.0017 Å
• α: 90°
• β: 98.585 ± 0.005°
• γ: 90°
• Cell volume: 1484.2 ± 0.2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes