Information card for entry 7151016

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O1[C@H]2C(=CC1=O)Cc1c([C@@H](C=CC2)CCC)coc1.O1[C@@H]2C(=CC1=O)Cc1c([C@H](C=CC2)CCC)coc1
• Title of publication: Synthetic studies on the cornexistins: synthesis of (±)-5-epi-hydroxycornexistin
• Authors of publication: Clark, J. Stephen; Northall, John M.; Marlin, Frédéric; Nay, Bastien; Wilson, Claire; Blake, Alexander J.; Waring, Michael J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 4012 - 4025
• a: 10.3476 ± 0.0007 Å
• b: 12.7195 ± 0.0009 Å
• c: 11.1244 ± 0.0008 Å
• α: 90°
• β: 114.035 ± 0.002°
• γ: 90°
• Cell volume: 1337.21 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No