Information card for entry 2226344

Structure parameters

• Chemical name: 4-[3-(2<i>H</i>-Benzotriazol-2-yl)propoxy]-3-methoxybenzaldehyde
• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: C(=O)c1cc(c(cc1)OCCCn1nc2ccccc2n1)OC
• Title of publication: 4-[3-(2<i>H</i>-Benzotriazol-2-yl)propoxy]-3-methoxybenzaldehyde
• Authors of publication: Jin, Lei; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1264
• a: 11.328 ± 0.002 Å
• b: 8.1278 ± 0.0016 Å
• c: 16.156 ± 0.003 Å
• α: 90°
• β: 100.301 ± 0.003°
• γ: 90°
• Cell volume: 1463.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes