Information card for entry 2221039

Structure parameters

• Chemical name: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-methoxyphenyl)propan-1-one
• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: O=C(c1cc(OC)ccc1)CCn1c2c(cccc2)nn1
• Title of publication: 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(3-methoxyphenyl)propan-1-one
• Authors of publication: Li, Guang-Jiu; Hu, Kong-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o507
• a: 5.3583 ± 0.0014 Å
• b: 12.976 ± 0.004 Å
• c: 19.688 ± 0.005 Å
• α: 90°
• β: 91.146 ± 0.004°
• γ: 90°
• Cell volume: 1368.6 ± 0.7 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: 0.0486
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes