Crystallography Open Database

Information card for entry 1554577

Preview

Coordinates	1554577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 F3 N2
Calculated formula	C9 H9 F3 N2
SMILES	c12ccccc1N[C@H](CN2)C(F)(F)F
Title of publication	Enantioselective synthesis of trifluoromethylated dihydroquinoxalinones via palladium-catalyzed hydrogenation
Authors of publication	Chen, Mu-Wang; Deng, Zhihong; Yang, Qin; Huang, Jian; Peng, Yiyuan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	746
a	5.799 ± 0.003 Å
b	7.486 ± 0.004 Å
c	10.479 ± 0.006 Å
α	90°
β	104.17 ± 0.04°
γ	90°
Cell volume	441.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2357
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2635
Weighted residual factors for all reflections included in the refinement	0.3757
Goodness-of-fit parameter for all reflections included in the refinement	1.398
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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