Information card for entry 2211474

Structure parameters

• Chemical name: 3-(1H-Benzotriazol-1-yl)-1-(2-fluorophenyl)propan-1-one
• Formula: C15 H12 F N3 O
• Calculated formula: C15 H12 F N3 O
• SMILES: Fc1c(C(=O)CCn2nnc3c2cccc3)cccc1
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-fluorophenyl)propan-1-one
• Authors of publication: Wu-Lan Zeng; Sai Bi; Fan Zhang; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5453 - o5454
• a: 15.551 ± 0.006 Å
• b: 5.971 ± 0.002 Å
• c: 14.221 ± 0.006 Å
• α: 90°
• β: 104.339 ± 0.006°
• γ: 90°
• Cell volume: 1279.4 ± 0.8 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: 0.0573
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes