Crystallography Open Database

Information card for entry 4037797

Preview

Coordinates	4037797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O4
Calculated formula	C16 H18 N2 O4
SMILES	O=C1c2c(N3CN([C@@H](C1)C(=O)OC)C(C)(C)C3=O)cccc2
Title of publication	Tricyclic Imidazolidin-4-ones by Witkop Oxidation of Tetrahydro-β-carbolines.
Authors of publication	Leas, Derek Andrew; Dong, Yuxiang; Garrison, Jered C.; Wang, Xiaofang; Ezell, Edward L.; Stack, Douglas Edward; Vennerstrom, Jonathan L.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.77594 ± 0.00011 Å
b	10.37922 ± 0.00011 Å
c	16.1674 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1472.65 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0421
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
246711 (current)	2020-01-11	cif/ Adding structures of 4037792, 4037793, 4037794, 4037795, 4037796, 4037797, 4037798, 4037799 via cif-deposit CGI script.	4037797.cif