Crystallography Open Database

Information card for entry 1573755

Preview

Coordinates	1573755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O2
Calculated formula	C27 H31 N O2
SMILES	O=C(NCC(Cc1ccc(OC)cc1)CCCc1ccccc1)c1ccccc1C
Title of publication	Ni-catalyzed regioselective and site-divergent reductive arylalkylations of allylic amines.
Authors of publication	Meng, Huan; Jia, Jun-Song; Yang, Peng-Fei; Li, Yu-Long; Yu, Qiong; Shu, Wei
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4442 - 4449
a	12.5383 ± 0.0006 Å
b	9.5231 ± 0.0004 Å
c	18.69 ± 0.001 Å
α	90°
β	97.104 ± 0.002°
γ	90°
Cell volume	2214.52 ± 0.18 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298795 (current)	2025-04-05	cif/ Updating files of 1573755, 1573756 Original log message: Adding full bibliography for 1573755--1573756.cif.	1573755.cif
297437	2025-01-24	cif/ Adding structures of 1573755, 1573756 via cif-deposit CGI script.	1573755.cif