Crystallography Open Database

Information card for entry 4510771

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Structure parameters

Chemical name	Docetaxel trihydrate
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 F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510771.cif
179654	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