Information card for entry 2210189

Structure parameters

• Formula: C15 H12 F N3 O
• Calculated formula: C15 H12 F N3 O
• SMILES: Fc1ccc(cc1)C(=O)CCn1nnc2c1cccc2
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(4-fluorophenyl)propan-1-one
• Authors of publication: Yue-Qin Yu; Wu-Lan Zeng; Jun Wan; 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: o4065 - o4066
• a: 5.9177 ± 0.0014 Å
• b: 7.2815 ± 0.0017 Å
• c: 29.518 ± 0.007 Å
• α: 90°
• β: 96.776 ± 0.005°
• γ: 90°
• Cell volume: 1263 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes