Information card for entry 7158392

Structure parameters

• Formula: C12 H16 F3 N O3
• Calculated formula: C12 H16 F3 N O3
• SMILES: FC(F)(F)[C@]1(O)[C@@H]2[C@@]3(OCCN3C(=O)C1)CCCC2.FC(F)(F)[C@@]1(O)[C@H]2[C@]3(OCCN3C(=O)C1)CCCC2
• Title of publication: New heteroanalogs of tricyclic ascidian alkaloids: synthesis and biological activity.
• Authors of publication: Goryaeva, Marina V.; Kushch, Svetlana O.; Burgart, Yanina V.; Ezhikova, Marina A.; Kodess, Mikhail I.; Slepukhin, Pavel A.; Triandafilova, Galina A.; Krasnykh, Olga P.; Yakovleva, Ekaterina I.; Zarubaev, Vladimir V.; Sinegubova, Ekaterina O.; Esaulkova, Iana L.; Shtro, Anna A.; Galochkina, Anastasia V.; Nikolaeva, Yulia V.; Saloutin, Victor I.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9925 - 9935
• a: 17.7173 ± 0.0016 Å
• b: 5.9455 ± 0.0008 Å
• c: 24.594 ± 0.003 Å
• α: 90°
• β: 101.644 ± 0.01°
• γ: 90°
• Cell volume: 2537.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No