Crystallography Open Database

Information card for entry 7130226

Preview

Coordinates	7130226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O4
Calculated formula	C13 H15 N O4
Title of publication	Metal-free Hypervalent Iodine-promoted Tandem Carbonyl Migration and Unactivated C(Ph)-C(Alkyl) Bond Cleavage for Quinolone Scaffold Synthesis
Authors of publication	Huang, Bin; Long, Yaqiu; Song, Li-Rui; Li, He; Wang, Shen-Feng; Lin, Jian-Ping
Journal of publication	Chemical Communications
Year of publication	2022
a	7.0946 ± 0.0006 Å
b	9.7401 ± 0.0007 Å
c	10.3943 ± 0.0008 Å
α	62.776 ± 0.005°
β	77.724 ± 0.005°
γ	74.122 ± 0.006°
Cell volume	611.11 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1456
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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