Information card for entry 2010273

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O[C@@]12O[C@@]34CCCC[C@H]4C[C@@]42CCC[C@H]1C[C@H]1[C@@]4(O3)CCCC1.O[C@]12O[C@]34CCCC[C@@H]4C[C@]42CCC[C@@H]1C[C@@H]1[C@]4(O3)CCCC1
• Title of publication: A C~20~ 2:3 formaldehyde‒cyclohexanone adduct
• Authors of publication: M. Gary Newton; Richard K. Hill
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1969 - 1971
• a: 12.947 ± 0.001 Å
• b: 7.385 ± 0.001 Å
• c: 17.817 ± 0.001 Å
• α: 90°
• β: 95.965 ± 0.008°
• γ: 90°
• Cell volume: 1694.3 ± 0.3 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 significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 4.16
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No