Information card for entry 7158386

Structure parameters

• Formula: C12 H17 F3 N2 O2
• Calculated formula: C12 H17 F3 N2 O2
• SMILES: FC(F)(F)[C@]1(O)[C@H]2CCCC[C@@]32N(C(=O)C1)CCN3
• 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: 5.5102 ± 0.0005 Å
• b: 9.087 ± 0.0009 Å
• c: 25.588 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No