Information card for entry 2226284

Structure parameters

• Chemical name: Ethyl 1-<i>sec</i>-butyl-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate 0.25-hydrate
• Formula: C20 H22.5 N2 O3.25
• Calculated formula: C20 H22.5 N2 O3.25
• SMILES: Oc1c(c2nc3c(n2C(CC)C)ccc(c3)C(=O)OCC)cccc1.O
• Title of publication: Ethyl 1-<i>sec</i>-butyl-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate 0.25-hydrate
• Authors of publication: Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1285 - o1286
• a: 7.0484 ± 0.0011 Å
• b: 27.262 ± 0.004 Å
• c: 9.4673 ± 0.0014 Å
• α: 90°
• β: 97.495 ± 0.003°
• γ: 90°
• Cell volume: 1803.6 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.103
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes