Crystallography Open Database

Information card for entry 7131790

Preview

Coordinates	7131790.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-(p-tolyl)-2H-1,2,3-triazol-2-yl)ethan-1-one
Formula	C11 H11 N3 O
Calculated formula	C11 H11 N3 O
SMILES	O=C(n1nc(cn1)c1ccc(cc1)C)C
Title of publication	N-Acyl-1,2,3-triazoles – key intermediates in denitrogenative transformations
Authors of publication	Motornov, Vladimir; Pohl, Radek; Klepetarova, Blanka; Beier, Petr
Journal of publication	Chemical Communications
Year of publication	2023
a	7.7087 ± 0.0002 Å
b	11.2855 ± 0.0002 Å
c	12.0893 ± 0.0002 Å
α	90°
β	102.969 ± 0.0006°
γ	90°
Cell volume	1024.9 ± 0.04 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
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	0.0396
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for all reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.0404
Goodness-of-fit parameter for all reflections included in the refinement	1.0701
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284709 (current)	2023-06-30	cif/ Adding structures of 7131790, 7131791 via cif-deposit CGI script.	7131790.cif