Information card for entry 4024298

Structure parameters

• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O=C1OC(OC(=O)C1C(c1c(cccc1)CC)(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: 21.6856 ± 0.0012 Å
• b: 39.832 ± 0.002 Å
• c: 6.9889 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6036.8 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No