Information card for entry 7152305

Structure parameters

• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: O1[C@]2(OC[C@@H](O)CC2)C=CC1=O.O1[C@@]2(OC[C@H](O)CC2)C=CC1=O
• Title of publication: Conformational preferences of oxy-substituents in butenolide-tetrahydropyran spiroacetals and butenolide-piperidine spiro-N,O-acetals.
• Authors of publication: Naud, Sébastien; Macnaughton, Sarah J.; Dyson, Bryony S.; Woollaston, Daniel J.; Dallimore, Jonathan W. P.; Robertson, Jeremy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3506 - 3518
• a: 7.5 ± 0.0003 Å
• b: 6.0089 ± 0.0002 Å
• c: 17.9334 ± 0.0007 Å
• α: 90°
• β: 94.8761 ± 0.0015°
• γ: 90°
• Cell volume: 805.28 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.167
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No