Crystallography Open Database

Information card for entry 1506287

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Structure parameters

Formula	C6 H9 N3 O S
Calculated formula	C6 H9 N3 O S
SMILES	C(=C(\C(=S)NC)C#N)(NC)\O
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	6.4264 ± 0.0008 Å
b	9.4444 ± 0.0011 Å
c	13.293 ± 0.0016 Å
α	90°
β	96.777 ± 0.002°
γ	90°
Cell volume	801.16 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.039
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1506287.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.	1506287.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506287.cif
48155	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506287 via cif-deposit CGI script.	1506287.cif