Crystallography Open Database

Information card for entry 1554791

Preview

Coordinates	1554791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N3 O
Calculated formula	C21 H15 N3 O
SMILES	n12c(nnc2c2ccccc2OC)c2c(c3c1cccc3)cccc2
Title of publication	One-pot synthesis of 3,4,5-trisubstituted 1,2,4-triazoles via the addition of hydrazides to activated secondary amides.
Authors of publication	Bechara, William S.; Khazhieva, Inna S.; Rodriguez, Elsa; Charette, André B
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1184 - 1187
a	10.5706 ± 0.0011 Å
b	17.3802 ± 0.0016 Å
c	10.1316 ± 0.001 Å
α	90°
β	96.996 ± 0.007°
γ	90°
Cell volume	1847.5 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1117
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238119 (current)	2019-11-24	cif/ Adding structures of 1554791 via cif-deposit CGI script.	1554791.cif