Crystallography Open Database

Information card for entry 7151756

Preview

Coordinates	7151756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O4 S
Calculated formula	C20 H25 N O4 S
Title of publication	Addition-substitution reactions of 2-thio-3-chloroacrylamides with carbon, nitrogen, oxygen, sulfur and selenium nucleophiles.
Authors of publication	Kissane, Marie; Murphy, Maureen; O'Brien, Elisabeth; Chopra, Jay; Murphy, Linda; Collins, Stuart G.; Lawrence, Simon E.; Maguire, Anita R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	7
Pages of publication	2452 - 2472
a	5.3188 ± 0.0018 Å
b	12.594 ± 0.004 Å
c	29.209 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1956.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151756.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151756.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151756.cif
21254	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151755, 7151756 via cif-deposit CGI script.	7151756.cif