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Information card for entry 4505636
Preview
| Coordinates | 4505636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H29 F3 O6 |
|---|---|
| Calculated formula | C26 H29 F3 O6 |
| SMILES | [C@@]1(C[C@H](C(=O)O1)C)(C)[C@@H](CCOCc1ccccc1)OC(=O)[C@](c1ccccc1)(C(F)(F)F)OC |
| Title of publication | Desmethyl Macrolides: Synthesis and Evaluation of 4,10-Didesmethyl Telithromycin. |
| Authors of publication | Velvadapu, Venkata; Glassford, Ian; Lee, Miseon; Paul, Tapas; Debrosse, Charles; Klepacki, Dorota; Small, Meagan C.; Mackerell, Jr, Alexander D; Andrade, Rodrigo B. |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 211 - 215 |
| a | 7.2195 ± 0.0017 Å |
| b | 12.224 ± 0.003 Å |
| c | 28.17 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2486 ± 1 Å3 |
| Cell temperature | 213 ± 1 K |
| Ambient diffraction temperature | 213 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179591 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505636.cif |
| 113350 | 2014-05-11 | cif/ Updating files of 4505636 Original log message: Adding full bibliography for 4505636.cif. |
4505636.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505636.cif |
| 51873 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505636 via cif-deposit CGI script. |
4505636.cif |
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Users of the data should acknowledge the original authors of the
structural data.