Crystallography Open Database

Information card for entry 7158342

Preview

Coordinates	7158342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24.5 Cl2 F3 N2 O5
Calculated formula	C29 H24.5 Cl2 F3 N2 O5
SMILES	ClCCl.FC(F)(F)C(NC(=O)OCc1ccccc1)(C(=O)OC)c1c(=O)[nH]c2ccc(C)cc2c1c1ccccc1
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	10.8152 ± 0.0008 Å
b	16.2213 ± 0.0011 Å
c	32.017 ± 0.002 Å
α	90°
β	93.774 ± 0.002°
γ	90°
Cell volume	5604.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1291
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7158342.cif
271217	2021-12-07	cif/ Updating files of 7158340, 7158341, 7158342 Original log message: Adding full bibliography for 7158340--7158342.cif.	7158342.cif
269965	2021-10-15	cif/ Adding structures of 7158340, 7158341, 7158342 via cif-deposit CGI script.	7158342.cif