Information card for entry 1503715

Structure parameters

• Formula: C13 H24 O4
• Calculated formula: C13 H24 O4
• SMILES: O[C@@]1([C@@]2(O[C@](OO)(CC2)C)C(CCC1)(C)C)C
• Title of publication: Preparation of bicyclic 1,2,4-trioxanes from gamma,delta-unsaturated ketones.
• Authors of publication: Ramirez, Armando P.; Thomas, Andrew M.; Woerpel, K. A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 507 - 510
• a: 10.1053 ± 0.001 Å
• b: 10.393 ± 0.001 Å
• c: 12.6745 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.1 ± 0.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No