Information card for entry 2226961

Structure parameters

• Chemical name: 2-[1-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)-1<i>H</i>-benzimidazol- 2-yl]benzoic acid methanol solvate
• Formula: C23 H18 N2 O5
• Calculated formula: C23 H18 N2 O5
• SMILES: C(=O)(c1ccccc1c1nc2c(cccc2)n1C1c2c(cccc2)C(=O)O1)O.CO
• Title of publication: 2-[1-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)-1<i>H</i>-benzimidazol-2-yl]benzoic acid methanol solvate
• Authors of publication: Shi, Guang; Ma, Li; Deng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2034
• a: 13.7946 ± 0.0008 Å
• b: 9.7815 ± 0.0007 Å
• c: 15.3083 ± 0.0009 Å
• α: 90°
• β: 103.985 ± 0.004°
• γ: 90°
• Cell volume: 2004.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0979
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes