Crystallography Open Database

Information card for entry 7157768

Preview

Coordinates	7157768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Br Cl N O3
Calculated formula	C22 H19 Br Cl N O3
SMILES	Brc1ccc(cc1)C(=O)/C(=C\c1c(Cl)cccc1)C(C(C)C)(C#N)C(=O)OC
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	15.6584 ± 0.0017 Å
b	7.2134 ± 0.0007 Å
c	19.131 ± 0.002 Å
α	90°
β	102.956 ± 0.003°
γ	90°
Cell volume	2105.8 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7157768.cif