Information card for entry 7204973

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O4
• SMILES: C1CCCCCC21OC(=O)C(=C2O)C(=C)C(O)(C)C
• Title of publication: Oxidations of 3-alkenyltetronic acids with dimethyldioxirane (DMD) and air: regioselectivity and formation of a spirotricyclic hemiketal endoperoxide lactone
• Authors of publication: Schobert, Rainer; Siegfried, Sven; Weingärtner, Jochen; Nieuwenhuyzen, Mark
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 2009
• a: 20.348 ± 0.002 Å
• b: 8.8063 ± 0.0009 Å
• c: 18.3387 ± 0.0018 Å
• α: 90°
• β: 121.243 ± 0.002°
• γ: 90°
• Cell volume: 2809.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No