Crystallography Open Database

Information card for entry 7128943

Preview

Coordinates	7128943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 N4 O2
Calculated formula	C31 H24 N4 O2
SMILES	O=C1Nc2ccccc2[C@]21C(=C(Oc1c2ccc(N(Cc2ccccc2)Cc2ccccc2)c1)N)C#N
Title of publication	Dinuclear zinc-catalyzed asymmetric Friedel-Crafts alkylation/cyclization of 3-aminophenols with α,α-dicyanoolefins.
Authors of publication	Yan, Hang; Jia, Shi-Kun; Geng, Yu-Huan; Han, Jiao-Jiao; Hua, Yuan-Zhao; Wang, Min-Can
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	77
Pages of publication	9854 - 9857
a	9.4348 ± 0.0004 Å
b	10.8834 ± 0.0005 Å
c	24.5503 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2520.89 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0472
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269621 (current)	2021-10-06	cif/ Updating files of 7128943 Original log message: Adding full bibliography for 7128943.cif.	7128943.cif
269034	2021-09-08	cif/ Adding structures of 7128943 via cif-deposit CGI script.	7128943.cif