Crystallography Open Database

Information card for entry 7157979

Preview

Coordinates	7157979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl2 F N2 O4
Calculated formula	C18 H15 Cl2 F N2 O4
SMILES	F[C@]1(N(=O)=O)[C@H](N[C@H]([C@@H]1c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1.F[C@@]1(N(=O)=O)[C@@H](N[C@@H]([C@H]1c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1
Title of publication	Copper-catalyzed [3 + 2]-cycloaddition of α-halonitroalkenes with azomethine ylides: facile synthesis of multisubstituted pyrrolidines and pyrroles.
Authors of publication	Motornov, Vladimir A.; Tabolin, Andrey A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3413 - 3427
a	16.9185 ± 0.001 Å
b	9.5036 ± 0.0006 Å
c	18.6989 ± 0.0012 Å
α	90°
β	143.599 ± 0.001°
γ	90°
Cell volume	1784.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
264956 (current)	2021-05-05	cif/ Updating files of 7157979 Original log message: Adding full bibliography for 7157979.cif.	7157979.cif
263198	2021-03-20	cif/ Adding structures of 7157979 via cif-deposit CGI script.	7157979.cif