Crystallography Open Database

Information card for entry 1569444

Preview

Coordinates	1569444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl N4 S
Calculated formula	C22 H19 Cl N4 S
Title of publication	Base-Controlled Regiospecific Mono-Benzylation/Allylation and Diallylation of 4-Aryl-5-indolyl-1,2,4-triazole-3-thione: Thio-Aza Allyl Rearrangement
Authors of publication	Salama, Eid E.; Youssef, Mohamed F.; Boraei, Ahmed T. A.; Haukka, Matti; Soliman, Saied M.; Barakat, Assem; Sarhan, Ahmed A. M.
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	7
Pages of publication	992
a	11.0242 ± 0.0003 Å
b	16.5074 ± 0.0004 Å
c	11.0507 ± 0.0002 Å
α	90°
β	97.688 ± 0.002°
γ	90°
Cell volume	1992.94 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284990 (current)	2023-07-05	cif/ Adding structures of 1569444 via cif-deposit CGI script.	1569444.cif