Information card for entry 2202625

Structure parameters

• Common name: (-)-Membrenone C
• Chemical name: (2S,2'R,3S,3'S)-(1S)-2,2'-ethane-1,1-diylbis(6-ethyl-3,5-dimethyl-2,3-dihydro- 4H-pyran-4-one)
• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: C([C@H]1[C@@H](C(=O)C(=C(CC)O1)C)C)([C@@H]1[C@@H](C(=O)C(=C(CC)O1)C)C)C
• Title of publication: Conformation of (–)-membrenone-C
• Authors of publication: Sampson, Rebecca A.; Perkins, Michael V.; Taylor, Max R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1867 - o1868
• a: 9.836 ± 0.003 Å
• b: 13.065 ± 0.004 Å
• c: 14.391 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1849.3 ± 1 ų
• Cell temperature: 123 ± 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 significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes