Information card for entry 2227400

Structure parameters

• Chemical name: Methyl 4-(1<i>H</i>-benzimidazol-2-yl)benzoate trihydrate
• Formula: C15 H18 N2 O5
• Calculated formula: C15 H18 N2 O5
• SMILES: O(C)C(=O)c1ccc(c2nc3ccccc3[nH]2)cc1.O.O.O
• Title of publication: Methyl 4-(1<i>H</i>-benzimidazol-2-yl)benzoate trihydrate
• Authors of publication: Gupta, Parna; Mandal, Soumik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2754
• a: 6.8308 ± 0.0003 Å
• b: 10.8165 ± 0.0005 Å
• c: 11.5254 ± 0.0008 Å
• α: 114.718 ± 0.003°
• β: 101.718 ± 0.004°
• γ: 97.621 ± 0.002°
• Cell volume: 734.41 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes