Crystallography Open Database

Information card for entry 4510772

Preview

Coordinates	4510772.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Docetaxel dihydrate
Formula	C44 H58.5 N O16
Calculated formula	C44 H58.5 N O16
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	10.287 ± 0.002 Å
b	32.938 ± 0.008 Å
c	12.78 ± 0.003 Å
α	90°
β	90.213 ± 0.003°
γ	90°
Cell volume	4330.3 ± 1.7 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.139
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510772.cif
113158	2014-05-08	cif/ Adding structures of 4510771, 4510772, 4510773, 4510774, 4510775, 4510776 via cif-deposit CGI script.	4510772.cif