Crystallography Open Database

Information card for entry 4515756

Preview

Coordinates	4515756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O
Calculated formula	C22 H22 N4 O
SMILES	O=C(N1N2[C@@H](n3nc(cc3C1)c1ccccc1)CCCC2)c1ccccc1
Title of publication	Catalyst Choice for Highly Enantioselective [3 + 3]-Cycloaddition of Enoldiazocarbonyl Compounds
Authors of publication	Marichev, Kostiantyn O.; Adly, Frady G.; Carranco, Alejandra M.; Garcia, Estevan C.; Arman, Hadi; Doyle, Michael P.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10392
a	6.4088 ± 0.0002 Å
b	7.0686 ± 0.0002 Å
c	19.8625 ± 0.0005 Å
α	90°
β	93.865 ± 0.002°
γ	90°
Cell volume	897.75 ± 0.04 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 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	0.0373
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225881 (current)	2019-11-10	cif/ Adding structures of 4515756 via cif-deposit CGI script.	4515756.cif