Crystallography Open Database

Information card for entry 7135082

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Coordinates	7135082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 O6
Calculated formula	C16 H11 F3 O6
Title of publication	Nickel-catalyzed [4+2] cycloadditions of β-ketoesters and alkynes.
Authors of publication	Ni, Tongtong; Xu, Xuefeng; Li, Wenguang; Li, Shiyuan; Sheng, Heyun; Zhang, Xu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	90
Pages of publication	17645 - 17648
a	9.1458 ± 0.0004 Å
b	9.3792 ± 0.0003 Å
c	10.2964 ± 0.0004 Å
α	86.62 ± 0.001°
β	77.558 ± 0.002°
γ	63.535 ± 0.001°
Cell volume	771.41 ± 0.05 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0825
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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