Crystallography Open Database

Information card for entry 7152179

Preview

Coordinates	7152179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 N2 S
Calculated formula	C7 H12 N2 S
SMILES	s1c(c(nc1N)C)C(C)C
Title of publication	Direct preparation of thiazoles, imidazoles, imidazopyridines and thiazolidines from alkenes.
Authors of publication	Donohoe, Timothy J.; Kabeshov, Mikhail A.; Rathi, Akshat H.; Smith, Ian E. D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	5
Pages of publication	1093 - 1101
a	5.135 ± 0.0002 Å
b	10.7533 ± 0.0006 Å
c	15.1732 ± 0.0008 Å
α	90°
β	94.763 ± 0.003°
γ	90°
Cell volume	834.94 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections	0.1829
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152179.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152179.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152179.cif
33551	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152177, 7152178, 7152179 via cif-deposit CGI script.	7152179.cif