Crystallography Open Database

Information card for entry 1562380

Preview

Coordinates	1562380.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Trans-3-Bromo-3-butyl-2-(4-chlorophenyl)-1-tosyl-2,3-dihydrobenzofuro [3,2-b]pyridin-4(1H)-one
Formula	C28 H25 Br Cl N O4 S
Calculated formula	C28 H25 Br Cl N O4 S
SMILES	Br[C@@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@H]1c1ccc(Cl)cc1)CCCC.Br[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	10.7962 ± 0.0005 Å
b	10.9702 ± 0.0004 Å
c	11.8384 ± 0.0005 Å
α	78.442 ± 0.004°
β	65.815 ± 0.004°
γ	79.502 ± 0.004°
Cell volume	1245.21 ± 0.1 Å³
Cell temperature	99.97 ± 0.16 K
Ambient diffraction temperature	99.97 ± 0.16 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1562380.cif