Crystallography Open Database

Information card for entry 4036586

Preview

Coordinates	4036586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 F3 N2 O2
Calculated formula	C13 H9 F3 N2 O2
SMILES	FC(F)(F)[C@@]1(Nc2c(OC1=O)cccc2)c1[nH]ccc1
Title of publication	Organocatalytic Asymmetric Synthesis of Dihydrobenzoxazinones Bearing Trifluoromethylated Quaternary Stereocenters.
Authors of publication	Lou, Hengqiao; Wang, Yongtao; Jin, Enze; Lin, Xufeng
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	5
Pages of publication	2019 - 2026
a	8.6828 ± 0.0005 Å
b	6.4475 ± 0.0003 Å
c	11.5604 ± 0.0007 Å
α	90°
β	96.958 ± 0.005°
γ	90°
Cell volume	642.41 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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