Crystallography Open Database

Information card for entry 7158356

Preview

Coordinates	7158356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Cl2 N O6
Calculated formula	C22 H25 Cl2 N O6
SMILES	ClC1(Cl)[C@@H]2[C@H]1CC/C=C1/C(N(O[C@H]1CC2)c1ccc(OC)cc1)(C(=O)OC)C(=O)OC.ClC1(Cl)[C@H]2[C@@H]1CC/C=C1/C(N(O[C@@H]1CC2)c1ccc(OC)cc1)(C(=O)OC)C(=O)OC
Title of publication	Regio- and stereoselective (3 + 2)-cycloaddition reactions of nitrones with cyclic allenes.
Authors of publication	Efremova, Mariia M.; Makarova, Anastasia A.; Novikov, Alexander S.; Kryukova, Mariya A.; Kuznetsov, Mikhail A.; Molchanov, Alexander P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	44
Pages of publication	9773 - 9784
a	13.0854 ± 0.0003 Å
b	7.50448 ± 0.00014 Å
c	22.3639 ± 0.0005 Å
α	90°
β	92.532 ± 0.002°
γ	90°
Cell volume	2193.97 ± 0.08 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.033
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
271205 (current)	2021-12-07	cif/ Updating files of 7158355, 7158356, 7158357, 7158358 Original log message: Adding full bibliography for 7158355--7158358.cif.	7158356.cif
270143	2021-10-29	cif/ Adding structures of 7158355, 7158356, 7158357, 7158358 via cif-deposit CGI script.	7158356.cif