Crystallography Open Database

Information card for entry 4037796

Preview

Coordinates	4037796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O4
Calculated formula	C19 H17 N3 O4
SMILES	O=C1N2c3c(C(=O)CCN(C2)C1(c1ccc(N(=O)=O)cc1)C)cccc3
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	16.7548 ± 0.00016 Å
b	7.45702 ± 0.00007 Å
c	27.245 ± 0.0002 Å
α	90°
β	104.133 ± 0.001°
γ	90°
Cell volume	3300.98 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4037796.cif