Crystallography Open Database

Information card for entry 4510773

Preview

Coordinates	4510773.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Docetaxel hydrate ethanol solvate
Formula	C45 H60 N O16
Calculated formula	C45 H60 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	12.608 ± 0.003 Å
b	8.6626 ± 0.0019 Å
c	20.353 ± 0.004 Å
α	90°
β	98.942 ± 0.002°
γ	90°
Cell volume	2195.9 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0531
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4510773.cif
113158	2014-05-08	cif/ Adding structures of 4510771, 4510772, 4510773, 4510774, 4510775, 4510776 via cif-deposit CGI script.	4510773.cif