Information card for entry 2210285

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-1-p-tolylpropan-1-one
• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: O=C(c1ccc(cc1)C)CCn1nnc2c1cccc2
• Title of publication: 3-(Benzotriazol-1-yl)-1-<i>p</i>-tolylpropan-1-one
• Authors of publication: Jun Wan; Yue-Qin Yu; Zheng-Zhong Peng; 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: o3712 - o3713
• a: 11.565 ± 0.004 Å
• b: 5.7481 ± 0.0018 Å
• c: 11.666 ± 0.004 Å
• α: 90°
• β: 117.309 ± 0.005°
• γ: 90°
• Cell volume: 689.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes