Information card for entry 1518063

Structure parameters

• Formula: C15 H26 O2
• Calculated formula: C15 H26 O2
• SMILES: C1C[C@@H]([C@@]2(C[C@H]([C@@]3(OC3)C)CC[C@@H]([C@@H]12)C)O)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: 8.5383 ± 0.0005 Å
• b: 5.9356 ± 0.0004 Å
• c: 27.0049 ± 0.0016 Å
• α: 90°
• β: 92.912 ± 0.005°
• γ: 90°
• Cell volume: 1366.84 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1249
• Residual factor for significantly intense reflections: 0.1218
• Weighted residual factors for significantly intense reflections: 0.3002
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No