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Information card for entry 1502346
Preview
| Coordinates | 1502346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H24 N2 O2 |
|---|---|
| Calculated formula | C21 H24 N2 O2 |
| SMILES | O(C(=O)[C@]12C[C@@H]3CC(=C\C)/[C@H]1N(CCc1c4ccccc4[nH]c21)C3)C |
| Title of publication | On the elucidation of the mechanism of Vinca alkaloid fluorination in superacidic medium. |
| Authors of publication | Giovanelli, Emerson; Leroux, Sébastien; Moisan, Lionel; Carreyre, Hélène; Thuéry, Pierre; Buisson, David-Alexandre; Meddour, Abdelkrim; Coustard, Jean-Marie; Thibaudeau, Sébastien; Rousseau, Bernard; Nicolas, Marc; Hellier, Paul; Doris, Eric |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 15 |
| Pages of publication | 4116 - 4119 |
| a | 9.1072 ± 0.0003 Å |
| b | 9.1072 ± 0.0003 Å |
| c | 42.969 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3563.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502346.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502346.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502346.cif |
| 35646 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502346 via cif-deposit CGI script. |
1502346.cif |
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Users of the data should acknowledge the original authors of the
structural data.