Crystallography Open Database

Information card for entry 7158300

Preview

Coordinates	7158300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Br F3 N2 O5
Calculated formula	C29 H24 Br F3 N2 O5
SMILES	Brc1ccc([C@@H]2[C@]3([C@@]4(C(=O)Nc5c4cccc5)N[C@H]2C(F)(F)F)C(=O)c2c(cccc2)O3)cc1.C(=O)(C)OCC
Title of publication	Dinuclear zinc-catalyzed enantioselective formal [3 + 2] cycloaddition of <i>N</i>-2,2,2-trifluoroethylisatin ketimines with low reactivity aurone derivatives.
Authors of publication	Wang, Rui-Li; Jia, Shi-Kun; Guo, Ya-Jun; Yi, Yang; Hua, Yuan-Zhao; Lu, Hui-Jie; Wang, Min-Can
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8492 - 8496
a	7.0824 ± 0.0005 Å
b	9.9984 ± 0.0008 Å
c	11.3089 ± 0.0009 Å
α	113.621 ± 0.008°
β	101.541 ± 0.007°
γ	100.342 ± 0.007°
Cell volume	688.15 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
270502 (current)	2021-11-06	cif/ Updating files of 7158300 Original log message: Adding full bibliography for 7158300.cif.	7158300.cif
269159	2021-09-16	cif/ Adding structures of 7158300 via cif-deposit CGI script.	7158300.cif