Crystallography Open Database

Information card for entry 7157770

Preview

Coordinates	7157770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Br Cl N O3
Calculated formula	C23 H21 Br Cl N O3
SMILES	Brc1ccc(/C=C(C(=O)c2ccc(Cl)cc2)/C(C(=O)OCC)(C#N)C(C)C)cc1
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	24.318 ± 0.003 Å
b	9.2383 ± 0.0011 Å
c	20.24 ± 0.003 Å
α	90°
β	96.433 ± 0.004°
γ	90°
Cell volume	4518.4 ± 1 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1794
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	7157770.cif