Information card for entry 4022505

Structure parameters

• Chemical name: 1,3-dimethyl-6-oxo-7,8-dihydro-4H,6H- thieno[3,4-c]oxepine-7-carboxylic acid tert-butyl ester
• Formula: C15 H20 O4 S
• Calculated formula: C15 H20 O4 S
• SMILES: s1c(C)c2c(c1C)CC(C(=O)OC2)C(=O)OC(C)(C)C
• 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: 23.101 ± 0.0005 Å
• b: 5.801 ± 0.0002 Å
• c: 11.358 ± 0.001 Å
• α: 90°
• β: 99.35 ± 0.002°
• γ: 90°
• Cell volume: 1501.85 ± 0.15 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.107
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No