Information card for entry 7158391

Structure parameters

• Formula: C17 H19 F3 N2 O2
• Calculated formula: C17 H19 F3 N2 O2
• SMILES: O[C@@]1([C@@H]2[C@]3(N(C(=O)C1)Cc1c(N3)cccc1)CCCC2)C(F)(F)F.O=C1N2[C@]3(Nc4c(C2)cccc4)[C@H]([C@@](O)(C(F)(F)F)C1)CCCC3
• 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: 11.7168 ± 0.001 Å
• b: 11.9298 ± 0.0013 Å
• c: 12.1371 ± 0.0012 Å
• α: 70.519 ± 0.009°
• β: 89.748 ± 0.007°
• γ: 79.574 ± 0.008°
• Cell volume: 1570.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1978
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No