Crystallography Open Database

Information card for entry 7223973

Preview

Coordinates	7223973.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sildenafil Citrate (Viagra)
Chemical name	1-{[3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl}-4-methylpiperaziniumcitrate semihydrate
Formula	C28 H39 N6 O11.5 S
Calculated formula	C28 H39 N6 O11.5 S
Title of publication	Characterising the role of water in sildenafil citrate by NMR crystallography
Authors of publication	Abraham, Anuji; Apperley, David C.; Byard, Stephen J.; Ilott, Andrew J.; Robbins, Andrew J.; Zorin, Vadim; Harris, Robin K.; Hodgkinson, Paul
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1054
a	24.029 ± 0.001 Å
b	10.9805 ± 0.0005 Å
c	24.3497 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6424.7 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175962 (current)	2016-02-05	cif/ Updating files of 7223973 Original log message: Adding full bibliography for 7223973.cif.	7223973.cif
174819	2016-01-23	cif/ Adding structures of 7223973 via cif-deposit CGI script.	7223973.cif