Crystallography Open Database

Information card for entry 4510775

Preview

Coordinates	4510775.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Docetaxel monohydrate
Formula	C43 H55 N O15
Calculated formula	C43 H52 N O15
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.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	8.625 ± 0.002 Å
b	12.91 ± 0.002 Å
c	39.764 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	4427.7 ± 1.7 Å³
Ambient diffraction temperature	343.15 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	1.166
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 F_obs	No

Version history

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.	4510775.cif
113158	2014-05-08	cif/ Adding structures of 4510771, 4510772, 4510773, 4510774, 4510775, 4510776 via cif-deposit CGI script.	4510775.cif