Crystallography Open Database

Information card for entry 4132547

Preview

Coordinates	4132547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Shaoxx-2-214
Formula	C34 H30 Br N2 O P
Calculated formula	C34 H30 Br N2 O P
SMILES	Brc1ccc([C@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H](/N=C(c2ccccc2)/c2ccccc2)C)cc1
Title of publication	Enantioselective Synthesis of anti-1,2-Diamines by Cu-Catalyzed Reductive Couplings of Azadienes with Aldimines and Ketimines.
Authors of publication	Shao, Xinxin; Li, Kangnan; Malcolmson, Steven J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7083 - 7087
a	14.4874 ± 0.0002 Å
b	19.8805 ± 0.0003 Å
c	20.6103 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5936.11 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0353
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
242513 (current)	2019-11-26	cif/ Adding structures of 4132547 via cif-deposit CGI script.	4132547.cif