Crystallography Open Database

Information card for entry 4122057

4122056 << 4122057 >> 4122058

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Structure parameters

Formula	C21 H25 F6 N O5
Calculated formula	C21 H25 F6 N O5
SMILES	FC(F)(F)c1cc(C(=O)N[C@@H](CCC)[C@@H](C(C(=O)OC)C(=O)OC)CC)cc(C(F)(F)F)c1
Title of publication	Regiodivergent Kinetic Resolution of Terminal and Internal rac-Aziridines with Malonates under Dinuclear Schiff Base Catalysis.
Authors of publication	Xu, Yingjie; Kaneko, Keiichi; Kanai, Motomu; Shibasaki, Masakatsu; Matsunaga, Shigeki
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9190 - 9194
a	5.1028 ± 0.0001 Å
b	17.2111 ± 0.0005 Å
c	25.2391 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2216.62 ± 0.1 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 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	0.1279
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	0.801
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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