Information card for entry 2212437

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-1-m-tolylpropan-1-one
• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: n1(c2c(nn1)cccc2)CCC(=O)c1cc(C)ccc1
• Title of publication: 3-(Benzotriazol-1-yl)-1-<i>m</i>-tolylpropan-1-one
• Authors of publication: Wu-Lan Zeng; Sai Bi; Jun Wan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1084 - o1085
• a: 14.761 ± 0.005 Å
• b: 5.794 ± 0.002 Å
• c: 31.206 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2668.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes