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Information card for entry 1513944
Preview
| Coordinates | 1513944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 F3 N3 |
|---|---|
| Calculated formula | C17 H16 F3 N3 |
| SMILES | CCCCc1cccc2n1nnc2c1ccc(cc1)C(F)(F)F |
| Title of publication | Heterocyclization of Enediynes Promoted by Sodium Azide: A Case of Ambiguity of X-ray Data and Structure Revision. |
| Authors of publication | Gulevskaya, Anna V.; Tyaglivy, Alexander S.; Pozharskii, Alexander F.; Nelina-Nemtseva, Julia I; Steglenko, Dmitry V. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1582 - 1585 |
| a | 14.4399 ± 0.001 Å |
| b | 7.9155 ± 0.0006 Å |
| c | 26.9248 ± 0.0019 Å |
| α | 90° |
| β | 100.693 ± 0.002° |
| γ | 90° |
| Cell volume | 3024 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513944.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513944.cif |
| 107906 | 2014-03-23 | cif/ Adding structures of 1513944 via cif-deposit CGI script. |
1513944.cif |
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Users of the data should acknowledge the original authors of the
structural data.