Crystallography Open Database

Information card for entry 4104787

Preview

Coordinates	4104787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O4 S
Calculated formula	C19 H21 N O4 S
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.c1cccc2oc3C[C@@H](C)CC[n+]3c12
Title of publication	Aromatic Heterocycles as Activating Groups for Asymmetric Conjugate Addition Reactions. Enantioselective Copper-Catalyzed Reduction of 2-Alkenylheteroarenes
Authors of publication	Leszek Rupnicki; Aakarsh Saxena; Hon Wai Lam
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10386 - 10387
a	6.7723 ± 0.0004 Å
b	14.7754 ± 0.0009 Å
c	18.9647 ± 0.001 Å
α	110.205 ± 0.003°
β	100.064 ± 0.003°
γ	90.673 ± 0.004°
Cell volume	1748.15 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178793 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47.	4104787.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104787.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104787.cif
29817	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104787 via cif-deposit CGI script.	4104787.cif