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Information card for entry 7151035
Preview
| Coordinates | 7151035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C36 H47 N O8 S |
|---|---|
| Calculated formula | C36 H47 N O8 S |
| SMILES | s1cc(nc1C)/C=C([C@H]1OC(=O)C[C@H](O)[C@](C(=O)[C@H]([C@H](O)[C@H](CCC[C@]2(O[C@H]2C1)COC(=O)c1ccccc1)C)C)(C)CC=C)\C |
| Title of publication | Design, synthesis and biological evaluation of bridged epothilone D analogues |
| Authors of publication | Chen, Qiao-Hong; Ganesh, Thota; Brodie, Peggy; Slebodnick, Carla; Jiang, Yi; Banerjee, Abhijit; Bane, Susan; Snyder, James P.; Kingston, David G. I. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 24 |
| Pages of publication | 4542 - 4552 |
| a | 6.008 ± 0.0011 Å |
| b | 17.848 ± 0.002 Å |
| c | 30.989 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3323 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1304 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.804 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151035.cif |
| 180296 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/10. |
7151035.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151035.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151035.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7151035.cif |
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