Crystallography Open Database

Information card for entry 4037798

Preview

Coordinates	4037798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	O=C1N2c3ccccc3C(=O)CCN(C2C)C1(C)C
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	10.7991 ± 0.0005 Å
b	11.9747 ± 0.0005 Å
c	19.5546 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2528.7 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4037798.cif