Crystallography Open Database

Information card for entry 1572493

Preview

Coordinates	1572493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Br Cl N O2
Calculated formula	C21 H23 Br Cl N O2
Title of publication	Ni-catalyzed enantioselective three-component reductive alkylacylation of alkenes: modular access to structurally complex α-amino ketones.
Authors of publication	Xiao, Jichao; Jia, Tingting; Chen, Shuang; Pan, Mengxiao; Li, Xingwei
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	37
Pages of publication	15489 - 15495
a	17.0757 ± 0.0003 Å
b	17.0757 ± 0.0003 Å
c	13.5351 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3417.82 ± 0.11 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2039
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295167 (current)	2024-10-06	cif/ Updating files of 1572492, 1572493 Original log message: Adding full bibliography for 1572492--1572493.cif.	1572493.cif
294380	2024-09-05	cif/ Adding structures of 1572492, 1572493 via cif-deposit CGI script.	1572493.cif