Crystallography Open Database

Information card for entry 1569445

Preview

Coordinates	1569445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Cl N4 S
Calculated formula	C23 H17 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	12.1537 ± 0.0005 Å
b	12.8679 ± 0.0005 Å
c	15.0994 ± 0.0005 Å
α	70.272 ± 0.003°
β	69.417 ± 0.003°
γ	67.402 ± 0.004°
Cell volume	1984.17 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284991 (current)	2023-07-05	cif/ Adding structures of 1569445 via cif-deposit CGI script.	1569445.cif