Crystallography Open Database

Information card for entry 7227606

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Structure parameters

Formula	C19 H18 N4 O
Calculated formula	C19 H18 N4 O
SMILES	O1CCN(c2nc(nnc2c2ccccc2)c2ccccc2)CC1
Title of publication	Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and α-arylamino-2,2′-bipyridines with greener prospects
Authors of publication	Kopchuk, Dmitry S.; Chepchugov, Nikolay V.; Kovalev, Igor S.; Santra, Sougata; Rahman, Matiur; Giri, Kousik; Zyryanov, Grigory V.; Majee, Adinath; Charushin, Valery N.; Chupakhin, Oleg N.
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	16
Pages of publication	9610
a	11.579 ± 0.0008 Å
b	9.4791 ± 0.0005 Å
c	30.0335 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3296.4 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.1113
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	7227606.cif
191179	2017-02-01	cif/ Adding structures of 7227606 via cif-deposit CGI script.	7227606.cif