Information card for entry 2213147

Structure parameters

• Chemical name: 1,1',1''-[(5<i>R</i>,6<i>R</i>)-6-Hydroxy-6-methyl-3,4,5,6-tetrahydro- 2<i>H</i>-pyran-3,3,5-triyl]triethanone
• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: O1[C@@](O)([C@H](CC(C1)(C(=O)C)C(=O)C)C(=O)C)C.O1[C@](O)([C@@H](CC(C1)(C(=O)C)C(=O)C)C(=O)C)C
• Title of publication: 1,1',1''-[(5<i>RS</i>,6<i>RS</i>)-6-Hydroxy-6-methyl-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3,3,5-triyl]triethanone
• Authors of publication: Burton, Sylvester; Fronczek, Frank R.; Maverick, Andrew W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2661 - o2662
• a: 7.598 ± 0.002 Å
• b: 8.813 ± 0.003 Å
• c: 9.169 ± 0.002 Å
• α: 90°
• β: 91.26 ± 0.02°
• γ: 90°
• Cell volume: 613.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes