Crystallography Open Database

Information card for entry 4124736

Preview

Coordinates	4124736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O4 S
Calculated formula	C15 H17 N O4 S
SMILES	S(=O)(=O)(N1CC2=C(OC(=O)C[C@@H]2C1)C)c1ccc(cc1)C
Title of publication	Chiral Cationic Cp(x)Ru(II) Complexes for Enantioselective Yne-Enone Cyclizations.
Authors of publication	Kossler, David; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12478 - 12481
a	12.3765 ± 0.001 Å
b	7.7653 ± 0.0005 Å
c	15.2165 ± 0.0013 Å
α	90°
β	98.432 ± 0.007°
γ	90°
Cell volume	1446.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124736.cif
170008	2015-11-05	cif/ Adding structures of 4124735, 4124736 via cif-deposit CGI script.	4124736.cif