Crystallography Open Database

Information card for entry 7057753

Preview

Coordinates	7057753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N5 O5 S
Calculated formula	C22 H19 N5 O5 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	15.5362 ± 0.0005 Å
b	17.8907 ± 0.0005 Å
c	30.3195 ± 0.0008 Å
α	90°
β	90.3629 ± 0.0009°
γ	90°
Cell volume	8427.2 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.1177
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
230515 (current)	2019-11-17	cif/ Updating files of 7057752, 7057753, 7057754 Original log message: Adding full bibliography for 7057752--7057754.cif.	7057753.cif
211169	2018-09-26	cif/ Adding structures of 7057752, 7057753, 7057754 via cif-deposit CGI script.	7057753.cif