Crystallography Open Database

Information card for entry 1557708

Preview

Coordinates	1557708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O2
Calculated formula	C19 H19 N O2
SMILES	O=C1N(c2ccccc2)[C@H](CC1)[C@H](C(=O)c1ccccc1)C.O=C1N(c2ccccc2)[C@@H](CC1)[C@@H](C(=O)c1ccccc1)C
Title of publication	Diastereoselective olefin amidoacylation via photoredox PCET/nickel-dual catalysis: reaction scope and mechanistic insights
Authors of publication	Zheng, Shuai; Zhang, Shuo-Qing; Saeednia, Borna; Zhou, Jiawang; Anna, Jessica M.; Hong, Xin; Molander, Gary A.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	16
Pages of publication	4131 - 4137
a	10.8161 ± 0.0006 Å
b	8.4185 ± 0.0005 Å
c	16.7407 ± 0.0011 Å
α	90°
β	97.266 ± 0.002°
γ	90°
Cell volume	1512.09 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
257332 (current)	2020-10-06	cif/ Updating files of 1557708 Original log message: Adding full bibliography for 1557708.cif.	1557708.cif
251590	2020-05-05	cif/ Updating files of 1557708 Original log message: Adding full bibliography for 1557708.cif.	1557708.cif
249945	2020-04-02	cif/ Adding structures of 1557708 via cif-deposit CGI script.	1557708.cif