Crystallography Open Database

Information card for entry 7158341

Preview

Coordinates	7158341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 F3 N2 O5
Calculated formula	C27 H21 F3 N2 O5
SMILES	FC(F)(F)C(NC(=O)OCc1ccccc1)(C(=O)OC)c1c(=O)[nH]c2ccccc2c1c1ccccc1
Title of publication	Lossen rearrangement by Rh(III)-catalyzed C-H activation/annulation of aryl hydroxamates with alkynes: access to quinolone-containing amino acid derivatives.
Authors of publication	Petropavlovskikh, Dmitry A.; Vorobyeva, Daria V.; Godovikov, Ivan A.; Nefedov, Sergey E.; Filippov, Oleg A.; Osipov, Sergey N.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	43
Pages of publication	9421 - 9426
a	15.718 ± 0.002 Å
b	13.4294 ± 0.0019 Å
c	24.95 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5266.5 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1609
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2534
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
271217 (current)	2021-12-07	cif/ Updating files of 7158340, 7158341, 7158342 Original log message: Adding full bibliography for 7158340--7158342.cif.	7158341.cif
269965	2021-10-15	cif/ Adding structures of 7158340, 7158341, 7158342 via cif-deposit CGI script.	7158341.cif