Crystallography Open Database

Information card for entry 1506286

Preview

Coordinates	1506286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5.33 H6.22 N2.67 O0.89 S0.89
Calculated formula	C5.33333 H8 N2.66667 O0.888889 S0.888889
SMILES	S=C(NC)C(C(=O)NC)C#N
Title of publication	The first example of isomeric solid amide and its enol.
Authors of publication	Basheer, Ahmad; Rappoport, Zvi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	5931 - 5934
a	9.397 ± 0.0007 Å
b	13.512 ± 0.0005 Å
c	13.991 ± 0.001 Å
α	90°
β	100.976 ± 0.003°
γ	90°
Cell volume	1743.97 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0661
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
176729 (current)	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.	1506286.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506286.cif
48154	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506286 via cif-deposit CGI script.	1506286.cif