Information card for entry 4022504

Structure parameters

• Chemical name: 1,3,7,7-tetramethyl-4H,10H-6,8,9-trioxa-2-thiabenzo[f]azulen-5-one
• Formula: C14 H16 O4 S
• Calculated formula: C14 H16 O4 S
• SMILES: s1c(C)c2c(c1C)CC1=C(OC(OC1=O)(C)C)OC2
• Title of publication: C,O-Dialkylation of Meldrum's Acid: Synthesis and Reactivity of 1,3,7,7-Tetramethyl-4H,10H-6,8,9-trioxa-2-thiabenz[f]azulen-5-one
• Authors of publication: Chad A. Snyder; John P. Selegue; Eniolami Dosunmu; Nathan C. Tice; Sean Parkin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7455 - 7459
• a: 7.812 ± 0.0006 Å
• b: 8.776 ± 0.0006 Å
• c: 10.547 ± 0.0008 Å
• α: 106.086 ± 0.004°
• β: 94.886 ± 0.004°
• γ: 108.224 ± 0.004°
• Cell volume: 648.12 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No