Information card for entry 4024294

Structure parameters

• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: O1C(OC(=O)C(C1=O)C(c1cccc(c1OC)OC)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: 11.5072 ± 0.0007 Å
• b: 9.0242 ± 0.0006 Å
• c: 15.25 ± 0.001 Å
• α: 90°
• β: 107.625 ± 0.001°
• γ: 90°
• Cell volume: 1509.27 ± 0.17 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No