Information card for entry 2007000

Structure parameters

• Formula: C12 H12 O4 S2
• Calculated formula: C11.681 H12 O4 S2
• SMILES: CSC(=C1C(=O)OC(OC1=O)(C)C)c1cccs1
• Title of publication: Two Methylsulfanylmethylene Derivatives of Meldrum's Acid
• Authors of publication: Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 234 - 236
• a: 6.137 ± 0.008 Å
• b: 7.17 ± 0.008 Å
• c: 15 ± 0.03 Å
• α: 79 ± 0.08°
• β: 84.36 ± 0.11°
• γ: 83.08 ± 0.08°
• Cell volume: 641.3 ± 1.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.065
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for significantly intense reflections: 0.18
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No