Crystallography Open Database

Information card for entry 1554980

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Coordinates	1554980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F O3
Calculated formula	C15 H12 F O3
Title of publication	Direct methylation and carbonylation of in situ generated arynes via HDDA-Wittig coupling
Authors of publication	Liu, Baohua; Mao, Chunyan; Hu, Qiong; Yao, Liangliang; Hu, Yimin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	15
Pages of publication	2788
a	9.9135 ± 0.0004 Å
b	11.2232 ± 0.0004 Å
c	13.3885 ± 0.0005 Å
α	94.007 ± 0.002°
β	107.02 ± 0.001°
γ	109.916 ± 0.001°
Cell volume	1315.15 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.084
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.2261
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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