Information card for entry 7119103

Structure parameters

• Formula: C16 H28 O3
• Calculated formula: C16 H28 O3
• SMILES: O[C@@H]1[C@]2(CC([C@@H]1CC[C@H]2C)(C)C)C(=O)OC(C)(C)C
• Title of publication: A switchable dual organocatalytic system and the enantioselective total synthesis of the quadrane sesquiterpene suberosanone
• Authors of publication: Yajun Ren; Marc Presset; Jeremy Godemert; Nicolas Vanthuyne; Jean-Valere Naubron; Michel Giorgi; Jean Rodriguez; Yoann Coquerel
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6565
• a: 6.67202 ± 0.00007 Å
• b: 12.80551 ± 0.00014 Å
• c: 18.3291 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.01 ± 0.03 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 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 all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No