Crystallography Open Database

Information card for entry 1506298

Preview

Structure parameters

Formula	C22 H16 N2 O S
Calculated formula	C22 H16 N2 O S
SMILES	S1C(N(c2ccccc2)C(c2ccccc2)=C1)=NC(=O)c1ccccc1
Title of publication	It is "thiazolidene-2-imine" and not imidazole-2-thione as the reaction product of 1-benzoyl-3-phenylthiourea with Br(2)/enolizable ketone.
Authors of publication	Singh, C. B.; Murru, Siva; Kavala, Veerababurao; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5397 - 5399
a	10.4679 ± 0.0013 Å
b	15.2299 ± 0.0018 Å
c	11.7243 ± 0.0014 Å
α	90°
β	101.491 ± 0.009°
γ	90°
Cell volume	1831.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1827
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506298.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506298.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506298.cif
48166	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506298 via cif-deposit CGI script.	1506298.cif