Information card for entry 2005309

Structure parameters

• Chemical name: (3α,3aβ,5α,6α)-(+/-)-3,5-Bis-(methoxycarbonyl)-3a-methyl-6-phenyl tetrahydro-2H-pyran-2-one
• Formula: C16 H18 O6
• Calculated formula: C16 H18 O6
• SMILES: O1C(=O)[C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)OC)(C(=O)OC)C.O1C(=O)[C@](C[C@H]([C@H]1c1ccccc1)C(=O)OC)(C(=O)OC)C
• Title of publication: (±)-3α,5α-Bis(methoxycarbonyl)-3β-methyl-6α-phenyltetrahydro-2<i>H</i>-pyran-2-one
• Authors of publication: Fallon, G. D.; Lawrence, R. M.; Perlmutter, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2067 - 2069
• a: 11.663 ± 0.002 Å
• b: 10.187 ± 0.002 Å
• c: 27.703 ± 0.005 Å
• α: 90°
• β: 102.3 ± 0.1°
• γ: 90°
• Cell volume: 3215.9 ± 1.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.0628
• Goodness-of-fit parameter for significantly intense reflections: 1.584
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No