Crystallography Open Database

Information card for entry 4131899

4131898 << 4131899 >> 4131900

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Coordinates	4131899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N2 O2
Calculated formula	C17 H24 N2 O2
SMILES	O=C1N(C(=O)[C@H](N1C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	Lewis Base/Copper Cooperatively Catalyzed Asymmetric α-Amination of Esters with Diaziridinone.
Authors of publication	Song, Jin; Zhang, Zi-Jing; Chen, Shu-Sen; Fan, Tao; Gong, Liu-Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	9
Pages of publication	3177 - 3180
a	12.1758 ± 0.0003 Å
b	10.373 ± 0.0003 Å
c	14.1803 ± 0.0004 Å
α	90°
β	112.952 ± 0.001°
γ	90°
Cell volume	1649.18 ± 0.08 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198.26 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	0.0779
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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