Crystallography Open Database

Information card for entry 4117599

Preview

Coordinates	4117599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H40 N4 O9 S
Calculated formula	C31.5 H40 N4 O9 S
Title of publication	Highly Diastereoselective Synthesis of Tetrahydropyridines by a C-H Activation-Cyclization-Reduction Cascade
Authors of publication	Simon Duttwyler; Colin Lu; Arnold L. Rheingold; Robert G. Bergman; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4064 - 4067
a	23.154 ± 0.0012 Å
b	14.5068 ± 0.0007 Å
c	21.9732 ± 0.0011 Å
α	90°
β	118.006 ± 0.001°
γ	90°
Cell volume	6516.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0619
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117599.cif
74719	2013-03-03	cif/ Adding structures of 4117599 via cif-deposit CGI script.	4117599.cif