Crystallography Open Database

Information card for entry 2238901

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Structure parameters

Chemical name	Ethyl <i>N</i>-(3-cyano-1<i>H</i>-indol-2-yl)formimidate
Formula	C12 H11 N3 O
Calculated formula	C12 H11 N3 O
SMILES	[nH]1c2ccccc2c(c1/N=C/OCC)C#N
Title of publication	Ethyl <i>N</i>-(3-cyano-1<i>H</i>-indol-2-yl)formimidate
Authors of publication	Ruchun, Yang; Hui, Zhang; BanPeng, Cao
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1745
a	12.7884 ± 0.0006 Å
b	8.0546 ± 0.0006 Å
c	21.4116 ± 0.001 Å
α	90°
β	94.069 ± 0.004°
γ	90°
Cell volume	2200 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238901.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238901.cif
92284	2014-01-12	cif/ Adding structures of 2238901 via cif-deposit CGI script.	2238901.cif