Crystallography Open Database

Information card for entry 2205085

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Structure parameters

Common name	Sildenafil citrate monohydrate
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-methylpiperazinium citrate monohydrate
Formula	C28 H40 N6 O12 S
Calculated formula	C28 H40 N6 O12 S
SMILES	S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(c(cc1)OCC)c1[nH]c(=O)c2c(n1)c(nn2C)CCC.C(=O)(O)CC(O)(CC(=O)O)C(=O)[O-].O
Title of publication	Sildenafil citrate monohydrate
Authors of publication	Yathirajan, Hemmige S.; Basavegowda, Nagaraj; Nagaraja, Padmarajaiah; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o489 - o491
a	24.002 ± 0.004 Å
b	10.9833 ± 0.0017 Å
c	24.364 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6422.9 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1743
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	0.782
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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