Crystallography Open Database

Information card for entry 2215172

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Structure parameters

Chemical name	Ethyl 4-cyano-5-iodo-3-methylthiophene-2-carboxylate
Formula	C9 H8 I N O2 S
Calculated formula	C9 H8 I N O2 S
SMILES	Ic1sc(c(c1C#N)C)C(=O)OCC
Title of publication	Ethyl 4-cyano-5-iodo-3-methylthiophene-2-carboxylate
Authors of publication	Moncol, Jan; Puterová, Zita; Végh, Daniel
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	9
Pages of publication	o3921 - o3921
a	4.3132 ± 0.0001 Å
b	9.4355 ± 0.0003 Å
c	13.821 ± 0.0004 Å
α	87.736 ± 0.002°
β	84.396 ± 0.002°
γ	86.166 ± 0.002°
Cell volume	558.23 ± 0.03 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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