Crystallography Open Database

Information card for entry 1562379

Preview

Coordinates	1562379.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Trans-3-Butyl-3-chloro-2-(4-chlorophenyl)-1-tosyl-2,3-dihydrobenzofuro [3,2-b]pyridin-4(1H)-one
Formula	C28 H25 Cl2 N O4 S
Calculated formula	C28 H25 Cl2 N O4 S
SMILES	Cl[C@@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@H]1c1ccc(Cl)cc1)CCCC.Cl[C@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccc(Cl)cc1)CCCC
Title of publication	An Unusual Formal Migrative Cycloaddition of Aurone-derived Azadienes: Synthesis of Benzofuran-fused Nitrogen Heterocycles
Authors of publication	Feng, Qiang; Wu, An; Zhang, Xinhao; Song, Lijuan; Sun, Jianwei
Journal of publication	Chemical Science
Year of publication	2021
a	10.7086 ± 0.0004 Å
b	10.8936 ± 0.0005 Å
c	11.8325 ± 0.0006 Å
α	78.43 ± 0.004°
β	66.115 ± 0.004°
γ	79.274 ± 0.003°
Cell volume	1227.96 ± 0.1 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
264978 (current)	2021-05-06	cif/ Adding structures of 1562378, 1562379, 1562380 via cif-deposit CGI script.	1562379.cif