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Information card for entry 1505681
Preview
| Coordinates | 1505681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C45 H58 Br2 N2 O15 |
|---|---|
| Calculated formula | C45 H54 Br2 N2 O15 |
| SMILES | Br[C@](C(=O)N[C@@H](c1ccccc1)[C@H](C(=O)O[C@@H]1C(=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@](C1)(C2(C)C)O)OC(=O)c1ccccc1)[C@]1([C@@H](C[C@H]3O)OC1)OC(=O)C)C)O)C)O)([C@@H](Br)C)C.O.O.N#CC |
| Title of publication | Diastereomers of dibromo-7-epi-10-deacetylcephalomannine: crowded and cytotoxic taxanes exhibit halogen bonds. |
| Authors of publication | Jiang, Yi; Alcaraz, Ana A.; Chen, Jian-Min; Kobayashi, Hisayoshi; Lu, Yang J.; Snyder, James P. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2006 |
| Journal volume | 49 |
| Journal issue | 6 |
| Pages of publication | 1891 - 1899 |
| a | 11.054 ± 0.007 Å |
| b | 20.276 ± 0.012 Å |
| c | 21.194 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4750 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1251 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505681.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. |
1505681.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505681.cif |
| 47657 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505681 via cif-deposit CGI script. |
1505681.cif |
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