Crystallography Open Database

Information card for entry 1512075

1512074 << 1512075 >> 1512076

Preview

Coordinates	1512075.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12226a
Formula	C27 H30 N2 O3 S2
Calculated formula	C27 H30 N2 O3 S2
SMILES	S(=O)(N[C@@H](c1ccccc1)C#CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)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	6.2139 ± 0.0007 Å
b	15.0497 ± 0.0017 Å
c	26.986 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2523.7 ± 0.5 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	0.0617
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1512075.cif
87208	2013-07-14	cif/ Adding structures of 1512075 via cif-deposit CGI script.	1512075.cif