Information card for entry 7062035

Structure parameters

• Formula: C17 H27 F3 O2
• Calculated formula: C17 H27 F3 O2
• SMILES: O([C@@H]1[C@@]23[C@H](C(C1)(C)C)CC[C@@]([C@@](O)(CC2)C(F)(F)F)(C3)C)C
• 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: 22.1155 ± 0.0011 Å
• b: 8.7469 ± 0.0004 Å
• c: 8.971 ± 0.0004 Å
• α: 90°
• β: 102.75 ± 0.0015°
• γ: 90°
• Cell volume: 1692.58 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No