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Information card for entry 4510776
Preview
Coordinates | 4510776.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Docetaxel monohydrate |
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Formula | C43 H53 N O14 |
Calculated formula | C43 H52 N O14 |
SMILES | O1[C@H]2[C@](OC(=O)C)([C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C([C@@H](O)C(=O)[C@@]3([C@@H](O)C2)C)C4(C)C)C)C1 |
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 | 8.6078 ± 0.0008 Å |
b | 12.9231 ± 0.0016 Å |
c | 38.421 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4273.9 ± 0.9 Å3 |
Ambient diffraction temperature | 383.15 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 |
Goodness-of-fit parameter for all reflections | 1.169 |
Method of determination | powder diffraction |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54059 Å |
Diffraction radiation type | CuKα |
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. |
4510776.cif |
113158 | 2014-05-08 | cif/ Adding structures of 4510771, 4510772, 4510773, 4510774, 4510775, 4510776 via cif-deposit CGI script. |
4510776.cif |
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Users of the data should acknowledge the original authors of the
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