Crystallography Open Database

Information card for entry 4132522

Preview

Coordinates	4132522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 N O4 S
Calculated formula	C25 H33 N O4 S
SMILES	S(=O)(=O)([O-])C[C@]12CC[C@H](CC1=O)C2(C)C.[NH3+]c1c(cccc1[C@H](C)c1ccccc1)C
Title of publication	Branch-Selective and Enantioselective Iridium-Catalyzed Alkene Hydroarylation via Anilide-Directed C-H Oxidative Addition.
Authors of publication	Grélaud, Simon; Cooper, Phillippa; Feron, Lyman J.; Bower, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9351 - 9356
a	9.8224 ± 0.0003 Å
b	6.6868 ± 0.0002 Å
c	17.4224 ± 0.0006 Å
α	90°
β	91.738 ± 0.002°
γ	90°
Cell volume	1143.78 ± 0.06 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	0.0474
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1021
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
242492 (current)	2019-11-26	cif/ Adding structures of 4132522 via cif-deposit CGI script.	4132522.cif