Information card for entry 2228252

Structure parameters

• Common name: 2-thiopheneglyoxylic acid
• Chemical name: 2-Oxo-2-(2-thienyl)acetic acid
• Formula: C6 H4 O3 S
• Calculated formula: C6 H4 O3 S
• SMILES: OC(=O)C(=O)c1cccs1
• Title of publication: 2-Oxo-2-(2-thienyl)acetic acid
• Authors of publication: Crundwell, Guy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3056
• a: 3.7481 ± 0.001 Å
• b: 15.314 ± 0.003 Å
• c: 10.727 ± 0.003 Å
• α: 90°
• β: 93.3 ± 0.02°
• γ: 90°
• Cell volume: 614.7 ± 0.3 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: 0.0472
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes