Crystallography Open Database

Information card for entry 1553108

Preview

Coordinates	1553108.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	zhangshuotrienes
Formula	C23 H25 N O5
Calculated formula	C23 H25 N O5
SMILES	c1ccc(cc1)C1=NC2(C(=C(\C=C\C(=O)OC)/C=C/C(=O)OC)O1)CCCCC2
Title of publication	An efficient synthesis of gem-diiodoolefins and (E)-iodoalkenes from propargylic amides with a Cu(i)/Cu(iii) cycle
Authors of publication	Zhang, Shuo; Chen, Ying; Wang, Jianwu; Pan, Yue; Xu, Zhenghu; Tung, Chen-Ho
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	578
a	9.2215 ± 0.0006 Å
b	10.9612 ± 0.0007 Å
c	11.6484 ± 0.0007 Å
α	87.764 ± 0.002°
β	69.092 ± 0.003°
γ	73.409 ± 0.003°
Cell volume	1051.48 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0557
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
233604 (current)	2019-11-23	cif/ Adding structures of 1553107, 1553108 via cif-deposit CGI script.	1553108.cif