Information card for entry 7152304

Structure parameters

• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: O1C[C@H](O)CC[C@]21OC(=O)C=C2.O1C[C@@H](O)CC[C@@]21OC(=O)C=C2
• 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: 7.0008 ± 0.0002 Å
• b: 9.0561 ± 0.0002 Å
• c: 24.0388 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.06 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No