Crystallography Open Database

Information card for entry 1512077

1512076 << 1512077 >> 1512078

Preview

Coordinates	1512077.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	13045b
Formula	C22 H24 N2 O3 S
Calculated formula	C22 H24 N2 O3 S
SMILES	S(=O)(N[C@@H](c1ccccc1)C#CN1C(=O)OC[C@H]1c1ccccc1)C(C)(C)C
Title of publication	A Highly Stereoselective Addition of Lithiated Ynamides to Ellman‒Davis ChiralN-tert-Butanesulfinyl Imines
Authors of publication	Wang, Xiao-Na; Hsung, Richard P.; Qi, Rui; Fox, Sierra K.; Lv, Ming-Can
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2514
a	6.1458 ± 0.0008 Å
b	16.246 ± 0.002 Å
c	20.503 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2047.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512077.cif
87210	2013-07-14	cif/ Adding structures of 1512077 via cif-deposit CGI script.	1512077.cif