Crystallography Open Database

Information card for entry 7057752

Preview

Coordinates	7057752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N5 O6 S
Calculated formula	C20 H17 N5 O6 S
Title of publication	Facile synthesis of novel 3,4,5-trisubstituted-1,2,4-triazin-6(1H)-ones via a sequential Ugi‒Smiles type/nucleophilic substitution/cyclization reaction
Authors of publication	Ramezanpour, Sorour; Rezaei, Mohammad Nasim; Vaezghaemi, Aref; Rominger, Frank
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	21
Pages of publication	17533
a	17.429 ± 0.0004 Å
b	14.9664 ± 0.0004 Å
c	15.2497 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3977.87 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230515 (current)	2019-11-17	cif/ Updating files of 7057752, 7057753, 7057754 Original log message: Adding full bibliography for 7057752--7057754.cif.	7057752.cif
211169	2018-09-26	cif/ Adding structures of 7057752, 7057753, 7057754 via cif-deposit CGI script.	7057752.cif