Crystallography Open Database

Information card for entry 4107961

Preview

Coordinates	4107961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O2 S
Calculated formula	C26 H21 N3 O2 S
SMILES	S(=O)(=O)(N1[C@H](C([C@H](c2c1cccc2)C=C)(C#N)C#N)c1ccccc1)c1ccc(cc1)C
Title of publication	Asymmetric Cycloadditions of Palladium-Polarized Aza-o-xylylenes
Authors of publication	Chao Wang; Jon A. Tunge
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8118 - 8119
a	10.2147 ± 0.0009 Å
b	13.9642 ± 0.0012 Å
c	15.8484 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2260.6 ± 0.3 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	0.0602
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178825 (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 4/10/79.	4107961.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107961.cif
56288	2012-05-10	cif/ Adding structures of 4107961 via cif-deposit CGI script.	4107961.cif