Crystallography Open Database

Information card for entry 1554783

Preview

Coordinates	1554783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N3 O2
Calculated formula	C24 H27 N3 O2
SMILES	O(c1c(c2n(c(nn2)C)C2CCCCC2)c(ccc1)c1ccc(cc1)C(=O)C)C
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	17.5333 ± 0.0008 Å
b	9.245 ± 0.0004 Å
c	13.3467 ± 0.0006 Å
α	90°
β	107.946 ± 0.002°
γ	90°
Cell volume	2058.18 ± 0.16 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0386
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
238117 (current)	2019-11-24	cif/ Adding structures of 1554783 via cif-deposit CGI script.	1554783.cif