Crystallography Open Database

Information card for entry 1506288

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Structure parameters

Formula	C7 H10 Cl3 N3 O S
Calculated formula	C7 H10 Cl3 N3 O S
SMILES	C(=O)(C(C(=S)NC)C#N)NC.C(Cl)(Cl)Cl
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	9.2416 ± 0.001 Å
b	8.772 ± 0.0009 Å
c	15.567 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1262 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506288.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.	1506288.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506288.cif
48156	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506288 via cif-deposit CGI script.	1506288.cif