Crystallography Open Database

Information card for entry 1506299

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Structure parameters

Formula	C17 H13 Br N2 O S
Calculated formula	C17 H13 Br N2 O S
SMILES	Brc1cc(ccc1)C(=O)N=C1SC=C(N1c1ccccc1)C
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	16.059 ± 0.002 Å
b	13.4006 ± 0.0018 Å
c	7.6695 ± 0.0011 Å
α	90°
β	98.68 ± 0.001°
γ	90°
Cell volume	1631.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1506299.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.	1506299.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506299.cif
48167	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506299 via cif-deposit CGI script.	1506299.cif