Crystallography Open Database

Information card for entry 7160876

Preview

Coordinates	7160876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.29 H8 Cl0.57 N1.71 O1.14
Calculated formula	C10.2857 H8 Cl0.571429 N1.71429 O1.14286
Title of publication	Elucidating the mechanism, origin of regioselectivity and substrate scope of structurally diverse 1,2,4-triazoles synthesis via rare type of diazo compounds reactivity
Authors of publication	Kuznetsov, Roman; Kantin, Grigory; Sapegin, Alexander; Novikov, Mikhail Sergeevich; Dar'in, Dmitry
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	18.0575 ± 0.0001 Å
b	9.6853 ± 0.0001 Å
c	9.1077 ± 0.0001 Å
α	90°
β	104.014 ± 0.001°
γ	90°
Cell volume	1545.46 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0372
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
303450 (current)	2025-11-27	cif/ Adding structures of 7160876, 7160877 via cif-deposit CGI script.	7160876.cif