Information card for entry 4024296

Structure parameters

• Formula: C17 H22 O6
• Calculated formula: C17 H22 O6
• SMILES: O1C(OC(=O)C(C1=O)C(c1cccc(c1OC)OC)(C)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: 22.5294 ± 0.0012 Å
• b: 13.8214 ± 0.0008 Å
• c: 10.741 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3344.6 ± 0.3 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No