Information card for entry 7204972

Structure parameters

• Formula: C14 H20 O5
• Calculated formula: C14 H20 O5
• SMILES: C1CCCCC21C1(O)OOC(C(=C1C(=O)O2)C)(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: 12.456 ± 0.002 Å
• b: 8.9927 ± 0.0016 Å
• c: 13.549 ± 0.002 Å
• α: 90°
• β: 114.824 ± 0.003°
• γ: 90°
• Cell volume: 1377.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No