Information card for entry 2226864

Structure parameters

• Chemical name: 4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
• Formula: C17 H22 N2 O6
• Calculated formula: C17 H22 N2 O6
• SMILES: O(c1c(OCc2nc3c([nH]2)cccc3)ccc(c1)C=O)CC.O.O.O
• Title of publication: 4-(1<i>H</i>-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate
• Authors of publication: Jasinski, Jerry P.; Braley, Adam N.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2052
• a: 7.302 ± 0.0015 Å
• b: 9.317 ± 0.0019 Å
• c: 25.95 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1765.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes