Information card for entry 7062034

Structure parameters

• Common name: 8-trifluoromethyl-4,5-epoxycaryophyllan-8-ol
• Formula: C15 H23 F3 O2
• Calculated formula: C15 H23 F3 O2
• SMILES: O[C@@]1(CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C)C(F)(F)F
• Title of publication: New trifluoromethylated sesquiterpenoids: synthesis, rearrangement, and biological activity
• Authors of publication: Gyrdymova, Yulia V.; Rumyantcev, Roman V.; Esaulkova, Yana L.; Belyaevskaya, Svetlana V.; Zarubaev, Vladimir V.; Kayumov, Airat R.; Rubtsova, Svetlana A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 48
• Pages of publication: 23165 - 23172
• a: 6.197 ± 0.0011 Å
• b: 9.8989 ± 0.0013 Å
• c: 12.9485 ± 0.0019 Å
• α: 90°
• β: 102.482 ± 0.019°
• γ: 90°
• Cell volume: 775.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No