Crystallography Open Database

Information card for entry 7061185

Preview

Coordinates	7061185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O5
Calculated formula	C14 H14 N2 O5
SMILES	o1c(c(c2cc(ccc12)O)C(=O)OCC)N1C(=O)NCC1
Title of publication	2-Imidazolidinone benzofurans as unexpected outcome of the Lewis acid mediated Nenitzescu reaction
Authors of publication	Horsten, Tomas; Alegbejo Price, Temitayo Omowumi; Van Meervelt, Luc; Emery, Flavio da Silva; Dehaen, Wim
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	5
Pages of publication	2028 - 2032
a	8.432 ± 0.0003 Å
b	8.645 ± 0.0005 Å
c	10.0078 ± 0.0005 Å
α	66.339 ± 0.005°
β	84.385 ± 0.004°
γ	81.355 ± 0.004°
Cell volume	660.03 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
272716 (current)	2022-02-04	cif/ Updating files of 7061185 Original log message: Adding full bibliography for 7061185.cif.	7061185.cif
271997	2022-01-12	cif/ Adding structures of 7061185 via cif-deposit CGI script.	7061185.cif