Information card for entry 2243458

Structure parameters

• Chemical name: 3-Hydroxy-2,4-dimethyl-2<i>H</i>-thiophen-5-one
• Formula: C6 H8 O2 S
• Calculated formula: C6 H8 O2 S
• SMILES: S1C(=O)C(=C(O)C1C)C
• Title of publication: Synthesis and crystal structures of 3-hydroxy-2,4-dimethyl-2<i>H</i>-thiophen-5-one and 3-hydroxy-4-methyl-2<i>H</i>-thiophen-5-one
• Authors of publication: Nashawi, Asma; Lawson, Christopher P.; Abdel-Sattar, M. Omar; ter Horst, Joop H.; Coxon, Geoffrey D.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1158 - 1162
• a: 9.286 ± 0.001 Å
• b: 11.4809 ± 0.0008 Å
• c: 12.6469 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes