Information card for entry 2209152

Structure parameters

• Chemical name: 2-(1H-Benzimidazol-2-ylsulfanyl)butanoic acid
• Formula: C11 H13 N2 O2 S
• Calculated formula: C11 H12 N2 O2 S
• SMILES: S(C(C(=O)O)CC)c1[nH]c2c([nH+]1)cccc2.S(C(C(=O)[O-])CC)c1[nH]c2c(n1)cccc2
• Title of publication: 2-(1<i>H</i>-Benzimidazol-2-ylsulfanyl)butanoic acid
• Authors of publication: Langer, Vratislav; Mičová, Ju̇lia; Steiner, Bohumil; Koóš, Miroslav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2138 - o2140
• a: 7.875 ± 0.0001 Å
• b: 12.5588 ± 0.0001 Å
• c: 22.021 ± 0.0001 Å
• α: 90°
• β: 93.645 ± 0.001°
• γ: 90°
• Cell volume: 2173.48 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes