Crystallography Open Database

Information card for entry 7119529

7119528 << 7119529 >> 7119530

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Coordinates	7119529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F3 N2 O5.5
Calculated formula	C22 H16 F3 N2 O5.5
SMILES	c1(ccccc1c1cc(N(=O)=O)cc(c1)c1ccccc1C(=O)OC)NC(=O)C(F)(F)F.O
Title of publication	Palladium-catalyzed interannular meta-C-H arylation.
Authors of publication	Ling, Peng-Xiang; Chen, Kai; Shi, Bing-Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	13
Pages of publication	2166 - 2169
a	26.3419 ± 0.0012 Å
b	10.5684 ± 0.0005 Å
c	19.9298 ± 0.0009 Å
α	90°
β	131.599 ± 0.001°
γ	90°
Cell volume	4149.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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