Crystallography Open Database

Information card for entry 7057754

Preview

Coordinates	7057754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N3 O2 S
Calculated formula	C10 H11 N3 O2 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	19.8951 ± 0.0011 Å
b	6.7525 ± 0.0004 Å
c	8.0436 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1080.59 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7057754.cif
211169	2018-09-26	cif/ Adding structures of 7057752, 7057753, 7057754 via cif-deposit CGI script.	7057754.cif