Crystallography Open Database

Information card for entry 4502457

Preview

Coordinates	4502457.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	spironolactone saccharin 1/3 hydrate
Chemical name	7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone
Formula	C24 H32.67 O4.33 S
Calculated formula	C24 H32 O4.33333 S
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.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	14.0133 ± 0.0003 Å
b	15.6692 ± 0.0003 Å
c	30.9146 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6788.1 ± 0.2 Å³
Cell temperature	223.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4502457.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502457.cif
36426	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502455, 4502456, 4502457 via cif-deposit CGI script.	4502457.cif