Crystallography Open Database

Information card for entry 7159024

Preview

Coordinates	7159024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N O2
Calculated formula	C18 H22 Cl N O2
SMILES	Clc1cc(c(O)cc1)/C(CCC)=C(\NC(=O)C)C#CCCC
Title of publication	Redox-neutral rhodium(III)-catalyzed divergent synthesis of tetrasubstituted 1,3-enynes and alkynylated benzofurans.
Authors of publication	Gong, Xin; Yu, Na; Gu, Linghui; Li, Zheyu; Ma, Wenbo; Zhao, Fei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	21
Journal issue	1
Pages of publication	147 - 152
a	17.3131 ± 0.0009 Å
b	8.5318 ± 0.0004 Å
c	11.6113 ± 0.0004 Å
α	90°
β	94.377 ± 0.004°
γ	90°
Cell volume	1710.13 ± 0.13 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281550 (current)	2023-03-04	cif/ Updating files of 7159024 Original log message: Adding full bibliography for 7159024.cif.	7159024.cif
279716	2022-12-06	cif/ Adding structures of 7159024 via cif-deposit CGI script.	7159024.cif