Information card for entry 2237657

Structure parameters

• Chemical name: 4-Hydroxy-6-methyl-3-[3-(thiophen-2-yl)acryloyl]-2<i>H</i>-pyran-2-one
• Formula: C13 H10 O4 S
• Calculated formula: C13 H10 O4 S
• SMILES: s1c(ccc1)/C=C/C(=O)c1c(O)cc(oc1=O)C
• Title of publication: 4-Hydroxy-6-methyl-3-[3-(thiophen-2-yl)acryloyl]-2<i>H</i>-pyran-2-one
• Authors of publication: Thabti, Salima; Djedouani, Amel; Bendaas, Abderrahmen; Boufas, Sihem; Loui, Rémi; Mandon, Dominique
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o524 - o525
• a: 8.0737 ± 0.0004 Å
• b: 9.9428 ± 0.0005 Å
• c: 15.0887 ± 0.0008 Å
• α: 87.77 ± 0.001°
• β: 87.779 ± 0.003°
• γ: 80.678 ± 0.004°
• Cell volume: 1193.7 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes