Information card for entry 2010175

Structure parameters

• Common name: 5-phenylthiomethylene (Meldrum's acid)
• Chemical name: 2,2-Dimethyl-5-(phenylthiomethylene)-1,3-dioxane-4,6-dione
• Formula: C13 H12 O4 S
• Calculated formula: C13 H12 O4 S
• SMILES: O1C(C)(C)OC(=O)/C(=C/Sc2ccccc2)C1=O
• Title of publication: 2,2-Dimethyl-5-(phenylthiomethylene)-1,3-dioxane-4,6-dione
• Authors of publication: Blake, Alexander J.; McNab, Hamish; Morrow, Mark
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1716 - 1717
• a: 15.2742 ± 0.0014 Å
• b: 7.1069 ± 0.0006 Å
• c: 12.5036 ± 0.0013 Å
• α: 90°
• β: 110.744 ± 0.007°
• γ: 90°
• Cell volume: 1269.3 ± 0.2 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: 0.0975
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.188
• Weighted residual factors for significantly intense reflections: 0.1356
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes