Crystallography Open Database

Information card for entry 4109066

Preview

Coordinates	4109066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 F3 N2 O3 S
Calculated formula	C25 H23 F3 N2 O3 S
SMILES	S(=O)(=O)(c1ccccn1)N1[C@@H](C[C@@H](C=C1c1ccc(cc1)C(F)(F)F)c1ccccc1)OCC
Title of publication	Catalytic Asymmetric Inverse-Electron-Demand Diels-Alder Reaction of N-Sulfonyl-1-Aza-1,3-Dienes
Authors of publication	Jorge Esquivias; Ramón Gómez Arrayás; Juan C. Carretero
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1480 - 1481
a	9.4345 ± 0.0002 Å
b	11.1796 ± 0.0003 Å
c	21.8461 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2304.19 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0305
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178836 (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 4/10/90.	4109066.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109066.cif
57818	2012-05-22	cif/ Adding structures of 4109066 via cif-deposit CGI script.	4109066.cif