Crystallography Open Database

Information card for entry 7226245

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Structure parameters

Chemical name	2-chloro-6-(4-methoxyphenyl)-5-methylpyridine-3,4-dicarbonitrile
Formula	C15 H10 Cl N3 O
Calculated formula	C15 H10 Cl N3 O
SMILES	Clc1nc(c(c(c1C#N)C#N)C)c1ccc(OC)cc1
Title of publication	Synthesis and Solid-State Fluorescence of Aryl Substituted 2-Halogenocinchomeronic Dinitriles
Authors of publication	Ershov, Oleg V.; Ievlev, Mikhail Yu; Belikov, Mikhail Yu; Lipin, Konstantin Vladimirovich; Naydenova, Anastasiya I.; Tafeenko, Viktor
Journal of publication	RSC Adv.
Year of publication	2016
a	17.664 ± 0.0009 Å
b	7.294 ± 0.0003 Å
c	21.4071 ± 0.0009 Å
α	90°
β	97.236 ± 0.004°
γ	90°
Cell volume	2736.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	0.779
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226245.cif
185806	2016-08-15	cif/ Adding structures of 7226245 via cif-deposit CGI script.	7226245.cif