Crystallography Open Database

Information card for entry 7117436

Preview

Coordinates	7117436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O=C1NC(=C(C(c2ccccc2)C1)C#N)C
Title of publication	KO(t)Bu-mediated annulation of acetonitrile with aldehyde: synthesis of substituted dihydropyridin-2(1H)-ones, pyridin-2(1H)-ones, and thiopyridin-2(1H)-ones.
Authors of publication	Yadav, Abhimanyu; Verma, Ajay; Patel, Saket; Kumar, Amit; Rathore, Vandana; Meenakshi, ?; Kumar, Shailesh; Kumar, Sangit
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	58
Pages of publication	11658 - 11661
a	18.9282 ± 0.0017 Å
b	6.0959 ± 0.0005 Å
c	20.6755 ± 0.0019 Å
α	90°
β	116.768 ± 0.005°
γ	90°
Cell volume	2130 ± 0.3 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 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	0.0592
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117436.cif
141475	2015-07-09	cif/ Adding structures of 7117435, 7117436, 7117437, 7117438, 7117439 via cif-deposit CGI script.	7117436.cif