Information card for entry 2224746

Structure parameters

• Chemical name: 5-(Methoxycarbonyl)thiophene-2-carboxylic acid
• Formula: C7 H6 O4 S
• Calculated formula: C7 H6 O4 S
• SMILES: O(C(=O)c1sc(cc1)C(=O)O)C
• Title of publication: 5-(Methoxycarbonyl)thiophene-2-carboxylic acid
• Authors of publication: Xia, Guang-Ming; Ji, Mu-Wei; Lu, Ping; Sun, Guo-Xin; Xu, Wen-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o148
• a: 18.2813 ± 0.0018 Å
• b: 5.9833 ± 0.0006 Å
• c: 7.3446 ± 0.0008 Å
• α: 90°
• β: 99.081 ± 0.001°
• γ: 90°
• Cell volume: 793.3 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes