Crystallography Open Database

Information card for entry 4517858

Preview

Coordinates	4517858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O2 S
Calculated formula	C26 H21 N3 O2 S
Title of publication	Direct Carbon‒Carbon σ Bond Amination of Unstrained Arylalkylketones
Authors of publication	Hu, Xinwei; Shao, Youxiang; Xie, Haisheng; Chen, Xin; Chen, Fengjuan; Ke, Zhuofeng; Jiang, Huanfeng; Zeng, Wei
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	8402 - 8408
a	19.925 ± 0.004 Å
b	10.806 ± 0.002 Å
c	20.27 ± 0.004 Å
α	90°
β	92.45 ± 0.03°
γ	90°
Cell volume	4360.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
257031 (current)	2020-10-04	cif/ Updating files of 4517857, 4517858 Original log message: Adding full bibliography for 4517857--4517858.cif.	4517858.cif
254401	2020-07-19	cif/ Adding structures of 4517858 via cif-deposit CGI script.	4517858.cif