Crystallography Open Database

Information card for entry 4031266

Preview

Coordinates	4031266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Cl2 N2 O14
Calculated formula	C45 H40 Cl2 N2 O14
Title of publication	Pd(II)-Catalyzed Cycloisomerization/Dipolar Cycloaddition Cascade of N-Arylnitrone Alkynes with Olefins.
Authors of publication	Du, Yu-Liu; Zhu, Yi-Fan; Han, Zhi-Yong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7732 - 7738
a	16.7819 ± 0.0004 Å
b	9.7325 ± 0.0003 Å
c	25.9139 ± 0.0008 Å
α	90°
β	100.705 ± 0.003°
γ	90°
Cell volume	4158.9 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154692 (current)	2015-09-06	cif/ Updating files of 4031266 Original log message: Adding full bibliography for 4031266.cif.	4031266.cif
151753	2015-07-14	cif/ Adding structures of 4031266 via cif-deposit CGI script.	4031266.cif