Information card for entry 1518064

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: O1[C@]23CC[C@@H]([C@@]13C[C@@H](CC[C@@H]2C)[C@]1(OC1)C)C
• Title of publication: Synthesis of guaia-4(5)-en-11-ol, guaia-5(6)-en-11-ol, aciphyllene, 1-epi-melicodenones C and E, and other guaiane-type sesquiterpenoids via the diastereoselective epoxidation of guaiol.
• Authors of publication: Huang, An-Cheng; Sumby, Christopher J.; Tiekink, Edward R. T.; Taylor, Dennis K.
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 11
• Pages of publication: 2522 - 2536
• a: 5.9098 ± 0.0001 Å
• b: 14.8542 ± 0.0002 Å
• c: 15.2437 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1338.17 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0297
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No