Information card for entry 2013154

Structure parameters

• Common name: sarcophine 13
• Chemical name: 2(R)-[(1E,3E,7S,8S,11E,13R)-13-hydroxy-4,8,12-trimethyl- 7,8-epoxycyclotetradeca-1,3,11-trien-1-yl]propane-1,2-diol
• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: OC[C@](O)(/C1=C/C=C(/CC[C@@H]2O[C@]2(CC/C=C(/[C@H](O)C1)C)C)C)C
• Title of publication: A semi-synthetic analog of the cembranoid sarcophine
• Authors of publication: Fahmy, Hesham; Zjawiony, Jordan K.; Khalifa, Sherief; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o85 - o87
• a: 5.858 ± 0.002 Å
• b: 8.232 ± 0.002 Å
• c: 19.241 ± 0.006 Å
• α: 90°
• β: 91.315 ± 0.01°
• γ: 90°
• Cell volume: 927.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes