Crystallography Open Database

Information card for entry 1512076

1512075 << 1512076 >> 1512077

Preview

Coordinates	1512076.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	13013a
Formula	C16 H20 N2 O3 S
Calculated formula	C16 H20 N2 O3 S
SMILES	S(=O)(N[C@H](c1ccccc1)C#CN1C(=O)OCC1)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	5.9941 ± 0.0007 Å
b	15.9821 ± 0.0019 Å
c	16.971 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1625.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0541
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
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.	1512076.cif
87209	2013-07-14	cif/ Adding structures of 1512076 via cif-deposit CGI script.	1512076.cif