Information card for entry 1507127

Structure parameters

• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: O=C1[C@](c2cc(ccc2OC)C)(CCC[C@]1(C(=O)OC)C)C.O=C1[C@@](c2cc(ccc2OC)C)(CCC[C@@]1(C(=O)OC)C)C
• Title of publication: Total synthesis of (+/-)-herbertenolide by stereospecific formation of vicinal quaternary centers in a crystalline ketone.
• Authors of publication: Ng, Danny; Yang, Zhe; Garcia-Garibay, Miguel A
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 645 - 647
• a: 8.7539 ± 0.0013 Å
• b: 14.491 ± 0.002 Å
• c: 13.0722 ± 0.0019 Å
• α: 90°
• β: 95.806 ± 0.003°
• γ: 90°
• Cell volume: 1649.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No