Crystallography Open Database

Information card for entry 7157767

Preview

Coordinates	7157767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br2 Cl N O3
Calculated formula	C22 H18 Br2 Cl N O3
SMILES	Brc1c(/C=C(C(=O)c2ccc(Br)cc2)/C(C#N)(CCCl)C(=O)OCC)cccc1
Title of publication	DBU-promoted ring-opening reactions of multi-substituted donor‒acceptor cyclopropanes: access to functionalized chalcones with a quaternary carbon group
Authors of publication	Luo, Naili; Liu, Jiamin; Wang, Shan; Wang, Cunde
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	45
Pages of publication	9210 - 9215
a	8.1923 ± 0.0011 Å
b	10.0872 ± 0.0014 Å
c	13.952 ± 0.002 Å
α	75.123 ± 0.004°
β	88.61 ± 0.004°
γ	78.866 ± 0.004°
Cell volume	1092.9 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1293
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
259451 (current)	2020-12-02	cif/ Adding structures of 7157767, 7157768, 7157769, 7157770 via cif-deposit CGI script.	7157767.cif