Crystallography Open Database

Information card for entry 7207573

7207572 << 7207573 >> 7207574

Preview

Coordinates	7207573.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dutasteride hemihydrate
Formula	C54 H62 F12 N4 O5
Calculated formula	C54 H62 F12 N4 O5
Title of publication	Resonance-assisted amide protonation in dutasteride hydrochloride salt
Authors of publication	Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Ravikumar, Krishnan
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2571
a	8.2124 ± 0.0007 Å
b	18.5162 ± 0.0017 Å
c	34.876 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5303.3 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
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	0.0761
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180406 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207573.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207573.cif
52040	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207573, 7207574 via cif-deposit CGI script.	7207573.cif