Crystallography Open Database

Information card for entry 7158192

Preview

Coordinates	7158192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N O4
Calculated formula	C17 H14 Cl N O4
SMILES	Clc1ccc2C[C@H]3NC(=O)C(=C\O[C@H]4OC(=O)C(=C4)C)\[C@H]3c2c1.Clc1ccc2C[C@@H]3NC(=O)/C(=C/O[C@@H]4OC(=O)C(=C4)C)[C@@H]3c2c1
Title of publication	Access to benzene-modified 2<sup>nd</sup> generation strigolactams and GR24 by merging C-H olefination with decarboxylative Giese cyclization.
Authors of publication	Ge, Yuhua; Chen, Xingyue; Dong, Yi; Wang, Hua-Nan; Li, Yangyan; Chen, Gang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	33
Pages of publication	7141 - 7146
a	11.168 ± 0.002 Å
b	15.73 ± 0.002 Å
c	18.35 ± 0.003 Å
α	90°
β	105.575 ± 0.013°
γ	90°
Cell volume	3105.2 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0595
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
268936 (current)	2021-09-06	cif/ Updating files of 7158192, 7158193 Original log message: Adding full bibliography for 7158192--7158193.cif.	7158192.cif
267810	2021-07-29	cif/ Adding structures of 7158192, 7158193 via cif-deposit CGI script.	7158192.cif