Information card for entry 4024304

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O1C(OC(=O)C(C1=O)C1(c2ccccc2)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: 14.688 ± 0.003 Å
• b: 15.063 ± 0.003 Å
• c: 29.361 ± 0.006 Å
• α: 75.32 ± 0.03°
• β: 89.96 ± 0.03°
• γ: 89.5 ± 0.03°
• Cell volume: 6284 ± 2 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: 0.0885
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No