Crystallography Open Database

Information card for entry 4131747

Preview

Coordinates	4131747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O2
Calculated formula	C22 H23 N O2
Title of publication	Ni-Al Bimetallic Catalyzed Enantioselective Cycloaddition of Cyclopropyl Carboxamide with Alkyne.
Authors of publication	Liu, Qi-Sheng; Wang, De-Yin; Yang, Zhi-Jun; Luan, Yu-Xin; Yang, Jin-Fei; Li, Jiang-Fei; Pu, You-Ge; Ye, Mengchun
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18150 - 18153
a	9.9392 ± 0.0002 Å
b	10.796 ± 0.0002 Å
c	32.3003 ± 0.0004 Å
α	90°
β	96.08 ± 0.001°
γ	90°
Cell volume	3446.44 ± 0.1 Å³
Cell temperature	80 ± 1 K
Ambient diffraction temperature	80 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241915 (current)	2019-11-25	cif/ Adding structures of 4131747 via cif-deposit CGI script.	4131747.cif