Crystallography Open Database

Information card for entry 1555721

Preview

Coordinates	1555721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 N3 O
Calculated formula	C24 H19 N3 O
SMILES	O(c1ccc(C#Cc2n(nnc2c2ccccc2)Cc2ccccc2)cc1)C
Title of publication	Copper(I)-Catalyzed Three-Component Click/Alkynylation: One-Pot Synthesis of 5-Alkynyl-1,2,3-triazoles.
Authors of publication	Wang, Weiguo; Wei, Fang; Ma, Yudao; Tung, Chen-Ho; Xu, Zhenghu
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4158 - 4161
a	9.973 ± 0.006 Å
b	10.372 ± 0.006 Å
c	19.048 ± 0.011 Å
α	104.203 ± 0.006°
β	90.641 ± 0.006°
γ	96.358 ± 0.005°
Cell volume	1896.8 ± 1.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1555721.cif
239052	2019-11-24	cif/ Adding structures of 1555721 via cif-deposit CGI script.	1555721.cif