Information card for entry 2223153

Structure parameters

• Chemical name: 3-Methoxy-4-[3-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)propoxy]benzaldehyde
• Formula: C15 H17 N3 O5
• Calculated formula: C15 H17 N3 O5
• SMILES: C(=O)c1cc(c(cc1)OCCCn1c(C)nc(c1)N(=O)=O)OC
• Title of publication: 3-Methoxy-4-[3-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)propoxy]benzaldehyde
• Authors of publication: Jin, Lei; Wang, Guang-Zhou; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2164
• a: 9.4885 ± 0.0014 Å
• b: 13.048 ± 0.002 Å
• c: 12.745 ± 0.002 Å
• α: 90°
• β: 101.12 ± 0.003°
• γ: 90°
• Cell volume: 1548.3 ± 0.4 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: 0.0671
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1295
• 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