Information card for entry 2234812

Structure parameters

• Chemical name: 2-Ethoxy-6-[1-(3-ethoxy-2-hydroxybenzyl)-2,3-dihydro-1<i>H</i>- benzimidazol-2-yl]phenol acetonitrile monosolvate
• Formula: C26 H27 N3 O4
• Calculated formula: C26 H27 N3 O4
• SMILES: Oc1c(c2nc3ccccc3n2Cc2c(O)c(OCC)ccc2)cccc1OCC.N#CC
• Title of publication: 2-Ethoxy-6-[1-(3-ethoxy-2-hydroxybenzyl)-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl]phenol acetonitrile monosolvate
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1398
• a: 7.6177 ± 0.0003 Å
• b: 19.2728 ± 0.0008 Å
• c: 16.348 ± 0.0007 Å
• α: 90°
• β: 99.991 ± 0.001°
• γ: 90°
• Cell volume: 2363.72 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes