Crystallography Open Database

Information card for entry 4515794

Preview

Coordinates	4515794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Br N2 O
Calculated formula	C24 H18 Br N2 O
SMILES	Brc1ccc([C@H](CC(=O)Nc2cccc3cccnc23)c2ccccc2)cc1
Title of publication	Pd(0)-Catalyzed Bidentate Auxiliary Directed Enantioselective Benzylic C‒H Arylation of 3-Arylpropanamides Using the BINOL Phosphoramidite Ligand
Authors of publication	Tong, Hua-Rong; Zheng, Sujuan; Li, Xinghua; Deng, Zhiqiang; Wang, Hao; He, Gang; Peng, Qian; Chen, Gong
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11502
a	5.6607 ± 0.0011 Å
b	8.2437 ± 0.0016 Å
c	10.596 ± 0.002 Å
α	96.24 ± 0.03°
β	99.41 ± 0.03°
γ	96.49 ± 0.03°
Cell volume	480.59 ± 0.17 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	0.799
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
225910 (current)	2019-11-10	cif/ Adding structures of 4515794 via cif-deposit CGI script.	4515794.cif