Crystallography Open Database

Information card for entry 1543112

Preview

Coordinates	1543112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cl N O10
Calculated formula	C31 H36 Cl N O10
Title of publication	Rhodium-Catalyzed Atroposelective [2 + 2 + 2] Cycloaddition of Ortho-Substituted Phenyl Diynes with Nitriles: Effect of Ortho Substituents on Regio- and Enantioselectivity.
Authors of publication	Kashima, Kenichi; Teraoka, Kota; Uekusa, Hidehiro; Shibata, Yu; Tanaka, Ken
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2170 - 2173
a	8.8859 ± 0.0002 Å
b	26.1897 ± 0.0005 Å
c	13.3329 ± 0.0002 Å
α	90°
β	91.416 ± 0.001°
γ	90°
Cell volume	3101.87 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184996 (current)	2016-08-05	cif/ Updating files of 1543112 Original log message: Adding full bibliography for 1543112.cif.	1543112.cif
182121	2016-04-15	cif/ Adding structures of 1543112 via cif-deposit CGI script.	1543112.cif