Information card for entry 4024300

Structure parameters

• Formula: C16 H20 O4 S
• Calculated formula: C16 H20 O4 S
• SMILES: S(c1c(cccc1)C(C)(C)C1C(=O)OC(OC1=O)(C)C)C
• Title of publication: Probing Persistent Intramolecular C-H...X (X = O, S, Br, Cl, and F) Bonding in Solution Using Benzyl Meldrum's Acid Derivatives
• Authors of publication: Eric Fillion; Ashraf Wilsily; Dan Fishlock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1259 - 1267
• a: 9.6108 ± 0.0006 Å
• b: 9.9743 ± 0.0006 Å
• c: 33.578 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3218.8 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No