Crystallography Open Database

Information card for entry 4037799

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Structure parameters

Formula	C18 H17 Cl N2 O2
Calculated formula	C18 H17 Cl N2 O2
SMILES	Clc1ccc(cc1)[C@H]1N2CN(C1=O)c1c(cccc1)[C@H](O)CC2.Clc1ccc(cc1)[C@@H]1N2CN(C1=O)c1c(cccc1)[C@@H](O)CC2
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	13.0647 ± 0.0013 Å
b	9.431 ± 0.0012 Å
c	24.873 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3064.7 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.152
Residual factor for significantly intense reflections	0.1073
Weighted residual factors for significantly intense reflections	0.2708
Weighted residual factors for all reflections included in the refinement	0.3532
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037799.cif
246711	2020-01-11	cif/ Adding structures of 4037792, 4037793, 4037794, 4037795, 4037796, 4037797, 4037798, 4037799 via cif-deposit CGI script.	4037799.cif