Information card for entry 7158394

Structure parameters

• Formula: C19 H22 F3 N3 O2
• Calculated formula: C19 H22 F3 N3 O2
• SMILES: O[C@@]1([C@H]2[C@@]3(N(C(=O)C1)Cc1c(N3)cccc1)CCCC2)C(F)(F)F.C(#N)C.O[C@]1([C@@H]2[C@]3(N(C(=O)C1)Cc1c(N3)cccc1)CCCC2)C(F)(F)F.C(#N)C
• 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: 10.2653 ± 0.0009 Å
• b: 9.7195 ± 0.0012 Å
• c: 19.2671 ± 0.0017 Å
• α: 90°
• β: 104.837 ± 0.009°
• γ: 90°
• Cell volume: 1858.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No