Crystallography Open Database

Information card for entry 2311302

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Structure parameters

Chemical name	Ethyl 5-acetyl-2-{[(dimethylamino)methylidene]amino}-4-methylthiophene-3-carboxylate
Formula	C13 H18 N2 O3 S
Calculated formula	C13 H18 N2 O3 S
SMILES	Cc1c(c(/N=C/N(C)C)sc1C(=O)C)C(=O)OCC
Title of publication	Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.
Authors of publication	Prasad, N. L.; Krishnamurthy, M. S.; Nagarajaiah, H.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 10
Pages of publication	o762 - 3
a	12.218 ± 0.003 Å
b	7.332 ± 0.002 Å
c	30.923 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2770.2 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311302.cif
245775	2019-12-25	cif/ Adding structures of 2311302 via cif-deposit CGI script.	2311302.cif