Crystallography Open Database

Information card for entry 4125880

Preview

Coordinates	4125880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 F7 N O3
Calculated formula	C23 H20 F7 N O3
SMILES	Fc1c(NC(=O)[C@]2([C@@H](OC(=O)c3ccccc3)CC2)CC(C)C)c(F)c(F)c(c1F)C(F)(F)F
Title of publication	Pd(II)-Catalyzed Enantioselective C(sp(3))-H Borylation.
Authors of publication	He, Jian; Shao, Qian; Wu, Qingfeng; Yu, Jin-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	9
Pages of publication	3344 - 3347
a	9.7948 ± 0.0002 Å
b	12.7635 ± 0.0003 Å
c	17.197 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2149.9 ± 0.08 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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