Crystallography Open Database

Information card for entry 7063090

Preview

Coordinates	7063090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Br N O4
Calculated formula	C25 H20 Br N O4
SMILES	Brc1ccc([C@@H](N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=C)C(=O)OC)cc1
Title of publication	Highly enantioselective allylic amination reaction through aerobic oxidative organo–organo dual catalytic system
Authors of publication	Mou, Chengli; Liang, Guangping; Liang, Peiyao; Chen, Siyi; Wu, Chong; Teng, Shenghan; Wang, Shoulei
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	14
Pages of publication	6076 - 6080
a	11.7769 ± 0.0004 Å
b	11.7769 ± 0.0004 Å
c	31.359 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4349.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation probe	x-ray
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
291020 (current)	2024-04-05	cif/ Updating files of 7063090 Original log message: Adding full bibliography for 7063090.cif.	7063090.cif
290530	2024-03-19	cif/ Adding structures of 7063090 via cif-deposit CGI script.	7063090.cif