Crystallography Open Database

Information card for entry 4132726

Preview

Coordinates	4132726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N O
Calculated formula	C23 H17 N O
SMILES	O1[C@H](c2c(c3nccc4ccccc34)c3ccccc3cc2)CC=C1
Title of publication	Dynamic Kinetic Asymmetric Heck Reaction for the Simultaneous Generation of Central and Axial Chirality.
Authors of publication	Carmona, José A; Hornillos, Valentín; Ramírez-López, Pedro; Ros, Abel; Iglesias-Sigüenza, Javier; Gómez-Bengoa, Enrique; Fernández, Rosario; Lassaletta, José M
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	35
Pages of publication	11067 - 11075
a	8.2353 ± 0.0003 Å
b	13.2333 ± 0.0005 Å
c	15.1468 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1650.7 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0294
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
242647 (current)	2019-11-26	cif/ Adding structures of 4132726 via cif-deposit CGI script.	4132726.cif