Crystallography Open Database

Information card for entry 4117601

Preview

Coordinates	4117601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 N4 O9 S
Calculated formula	C24 H30 N4 O9.5 S
SMILES	S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.S(=O)(=O)([O-])c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O.[NH+]1([C@H]([C@H](C(=C([C@H]1CC)CC)C)C)C)c1ccccc1.[NH+]1([C@@H]([C@@H](C(=C([C@@H]1CC)CC)C)C)C)c1ccccc1
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	8.07 ± 0.0006 Å
b	17.2746 ± 0.0013 Å
c	20.2723 ± 0.0016 Å
α	96.16 ± 0.004°
β	90.466 ± 0.005°
γ	90.301 ± 0.004°
Cell volume	2809.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117601.cif
74722	2013-03-03	cif/ Adding structures of 4117601 via cif-deposit CGI script.	4117601.cif