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Information card for entry 7158394
Preview
| Coordinates | 7158394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271226 (current) | 2021-12-07 | cif/ Updating files of 7158386, 7158387, 7158388, 7158389, 7158390, 7158391, 7158392, 7158393, 7158394 Original log message: Adding full bibliography for 7158386--7158394.cif. |
7158394.cif |
| 270320 | 2021-11-05 | cif/ Adding structures of 7158386, 7158387, 7158388, 7158389, 7158390, 7158391, 7158392, 7158393, 7158394 via cif-deposit CGI script. |
7158394.cif |
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Users of the data should acknowledge the original authors of the
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