Crystallography Open Database

Information card for entry 7126448

Preview

Coordinates	7126448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 N4 O5
Calculated formula	C31 H38 N4 O5
SMILES	O=C(Nc1c(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(cc(N)c1)C(C)(C)C)C(C)(C)C
Title of publication	Atroposelective synthesis of configurationally stable nonbiaryl N-C atropisomers through direct asymmetric aminations of 1,3-benzenediamines.
Authors of publication	Wang, Donglei; Jiang, Qianwen; Yang, Xiaoyu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	46
Pages of publication	6201 - 6204
a	10.1246 ± 0.0003 Å
b	16.0039 ± 0.0005 Å
c	18.3736 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2977.13 ± 0.16 Å³
Cell temperature	149.99 K
Ambient diffraction temperature	149.99 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	0.0456
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253797 (current)	2020-07-06	cif/ Updating files of 7126448 Original log message: Adding full bibliography for 7126448.cif.	7126448.cif
251158	2020-04-25	cif/ Adding structures of 7126448 via cif-deposit CGI script.	7126448.cif