Crystallography Open Database

Information card for entry 7117445

Preview

Coordinates	7117445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 N6 O8
Calculated formula	C30 H34 N6 O8
SMILES	c1(ccc(cc1)C)n1c(C(=O)OCC)c(C(=O)OCC)nn1.c1(ccc(cc1)C)n1c(C(=O)OCC)c(C(=O)OCC)nn1
Title of publication	Copper(ii)-catalyzed oxidative [3+2] cycloaddition reactions of secondary amines with α-diazo compounds: a facile and efficient synthesis of 1,2,3-triazoles.
Authors of publication	Li, Yi-Jin; Li, Xue; Zhang, Shao-Xiao; Zhao, Yu-Long; Liu, Qun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	58
Pages of publication	11564 - 11567
a	9.0281 ± 0.0007 Å
b	11.3963 ± 0.001 Å
c	16.9166 ± 0.0014 Å
α	109.458 ± 0.007°
β	90.63 ± 0.007°
γ	102.206 ± 0.007°
Cell volume	1597.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1261
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
141478 (current)	2015-07-09	cif/ Adding structures of 7117445 via cif-deposit CGI script.	7117445.cif