Crystallography Open Database

Information card for entry 7060982

Preview

Coordinates	7060982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 Cl3 N3 O2
Calculated formula	C13 H6 Cl3 N3 O2
SMILES	Clc1c(c(Cl)cc(Cl)c1)C(=O)On1nnc2c1cccc2
Title of publication	Crystal structure of 1-(2,4,6-trichlorobenzoyloxy) benzotriazole (TCB-OBt): observation of uncommon intermolecular oxygen–oxygen interaction and synthetic application in amidation
Authors of publication	Dolai, Gobinda; Roy, Sayanta; Sen, Srijit; Giri, Rajat Subhra; Mandal, Bhubaneswar
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	19804 - 19811
a	10.0723 ± 0.0006 Å
b	13.1809 ± 0.0009 Å
c	10.5798 ± 0.0008 Å
α	90°
β	90.957 ± 0.003°
γ	90°
Cell volume	1404.4 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0434
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
270475 (current)	2021-11-06	cif/ Updating files of 7060982 Original log message: Adding full bibliography for 7060982.cif.	7060982.cif
269390	2021-09-30	cif/ Adding structures of 7060982 via cif-deposit CGI script.	7060982.cif