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Information card for entry 4510771
Preview
Coordinates | 4510771.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Docetaxel trihydrate |
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Formula | C43 H59 N O17 |
Calculated formula | C43 H59 N O17 |
SMILES | [C@]12([C@H]([C@@H]3[C@]4([C@@H](C[C@@H]([C@]3(C(=O)[C@@H](C(=C([C@H](C1)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)C2(C)C)O)C)O)OC4)OC(=O)C)OC(=O)c1ccccc1)O.O.O.O |
Title of publication | The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of Docetaxel |
Authors of publication | Vella-Zarb, Liana; Dinnebier, Robert E.; Baisch, Ulrich |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 10 |
Pages of publication | 4402 |
a | 8.594 ± 0.002 Å |
b | 12.644 ± 0.003 Å |
c | 39.717 ± 0.01 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4315.7 ± 1.8 Å3 |
Cell temperature | 120.15 K |
Ambient diffraction temperature | 120.15 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 | 0.09 |
Residual factor for significantly intense reflections | 0.0635 |
Weighted residual factors for significantly intense reflections | 0.1331 |
Weighted residual factors for all reflections included in the refinement | 0.1414 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179654 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07. |
4510771.cif |
113158 | 2014-05-08 | cif/ Adding structures of 4510771, 4510772, 4510773, 4510774, 4510775, 4510776 via cif-deposit CGI script. |
4510771.cif |
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Users of the data should acknowledge the original authors of the
structural data.