Information card for entry 7152380

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: C1COC2(CC[C@]3(CCC(=O)[C@H]3C2)C)O1.C1COC2(CC[C@@]3(CCC(=O)[C@@H]3C2)C)O1
• Title of publication: Synthesis of the trans-hydrindane core of dictyoxetane.
• Authors of publication: Defaut, Benedicte; Parsons, Thomas B.; Spencer, Neil; Male, Louise; Kariuki, Benson M.; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 4926 - 4932
• a: 7.106 ± 0.003 Å
• b: 14.861 ± 0.003 Å
• c: 11.691 ± 0.003 Å
• α: 90°
• β: 101.499 ± 0.016°
• γ: 90°
• Cell volume: 1209.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0735
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No