Crystallography Open Database

Information card for entry 4133538

Preview

Coordinates	4133538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O4
Calculated formula	C19 H23 N O4
SMILES	O([C@H]1[C@]2(CC=C)CCCC[C@@H]2CC1)C(=O)c1ccc(N(=O)=O)cc1
Title of publication	S<sub>N</sub>2″-Selective and Enantioselective Substitution with Unsaturated Organoboron Compounds and Catalyzed by a Sulfonate-Containing NHC-Cu Complex.
Authors of publication	Zhou, Yuebiao; Shi, Ying; Torker, Sebastian; Hoveyda, Amir H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	48
Pages of publication	16842 - 16854
a	6.6824 ± 0.0004 Å
b	6.7915 ± 0.0005 Å
c	19.0741 ± 0.0011 Å
α	90°
β	100.083 ± 0.004°
γ	90°
Cell volume	852.28 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
243298 (current)	2019-11-26	cif/ Adding structures of 4133538 via cif-deposit CGI script.	4133538.cif