Crystallography Open Database

Information card for entry 4502455

Preview

Coordinates	4502455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	spironolactone saccharin 1:1 cocrystal hemihydrate
Chemical name	7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone 1,1-Dioxo-1,2-benzothiazol-3-one hemihydrate
Formula	C31 H38 N O7.5 S2
Calculated formula	C31 H37 N O7.5 S2
SMILES	S([C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@H]1[C@](CC2)([C@@]2(OC(=O)CC2)CC1)C)C)C(=O)C.S1(=O)(=O)NC(=O)c2ccccc12.O
Title of publication	A Spironolactone−Saccharin 1:1 Cocrystal Hemihydrate
Authors of publication	Takata, Noriyuki; Takano, Ryusuke; Uekusa, Hidehiro; Hayashi, Yoshiki; Terada, Katsuhide
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2116
a	25.2695 ± 0.0005 Å
b	6.40931 ± 0.00012 Å
c	22.1631 ± 0.0004 Å
α	90°
β	120.868 ± 0.0008°
γ	90°
Cell volume	3081.08 ± 0.1 Å³
Cell temperature	298.2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4502455.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502455.cif
36426	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502455, 4502456, 4502457 via cif-deposit CGI script.	4502455.cif