Crystallography Open Database

Information card for entry 4132728

Preview

Coordinates	4132728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 Cl N O0.5
Calculated formula	C26 H23 Cl N O0.5
SMILES	[nH+]1ccc2ccccc2c1c1c2ccccc2ccc1[C@H]1C[C@@H]2C=C[C@H]1C2.[Cl-].O
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	11.48 ± 0.0007 Å
b	12.905 ± 0.0008 Å
c	28.8426 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4273 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0393
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54175 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242649 (current)	2019-11-26	cif/ Adding structures of 4132728 via cif-deposit CGI script.	4132728.cif