Information card for entry 4029109

Structure parameters

• Formula: C12 H24 O4
• Calculated formula: C12 H22 O4
• SMILES: O([C@]1([C@@H](C([C@H](O)CC1)(C)C)CO)C)COC
• Title of publication: Revised structure, total synthesis, and absolute configuration of kopeolin and kopeolone.
• Authors of publication: Miquet, Stéphanie; Brémond, Paul; Ayela, Benjamin; Marque, Sylvain R. A.; Audran, Gérard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2268 - 2273
• a: 10.607 ± 0.0003 Å
• b: 12.554 ± 0.0003 Å
• c: 19.315 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2571.99 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No