Crystallography Open Database

Information card for entry 4519170

4519169 << 4519170 >> 4519171

Preview

Coordinates	4519170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 F7 N3 O5
Calculated formula	C21 H18 F7 N3 O5
SMILES	C(c1c(c(c(c(c1F)F)NC(=O)CO/N=C(C)/C(C)(Cc1ccccc1)CON(=O)=O)F)F)(F)(F)F
Title of publication	Palladium-Catalyzed β-C(sp3)–H Nitrooxylation of Ketones and Amides Using Practical Oxidants
Authors of publication	Xue, Yuan; Park, Han Seul; Jiang, Chao; Yu, Jin-Quan
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	14188 - 14193
a	9.0926 ± 0.0002 Å
b	10.8538 ± 0.0003 Å
c	11.6733 ± 0.0003 Å
α	79.296 ± 0.001°
β	87.955 ± 0.001°
γ	81.181 ± 0.001°
Cell volume	1118.57 ± 0.05 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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