Information card for entry 4024301

Structure parameters

• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O1C(OC(=O)C(C1=O)C1(c2ccccc2CC)CCCCC1)(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: 15.3157 ± 0.0007 Å
• b: 16.1213 ± 0.0011 Å
• c: 17.3561 ± 0.0008 Å
• α: 108.696 ± 0.003°
• β: 112.449 ± 0.003°
• γ: 101.98 ± 0.003°
• Cell volume: 3474.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1758
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No