Information card for entry 4024293

Structure parameters

• Formula: C15 H18 O6
• Calculated formula: C15 H18 O6
• SMILES: O1C(OC(=O)C(C1=O)Cc1cccc(c1OC)OC)(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: 7.4134 ± 0.0014 Å
• b: 20.429 ± 0.004 Å
• c: 9.8491 ± 0.0019 Å
• α: 90°
• β: 104.548 ± 0.004°
• γ: 90°
• Cell volume: 1443.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 2.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No