Crystallography Open Database

Information card for entry 7062161

Preview

Coordinates	7062161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 O2 Se
Calculated formula	C25 H16 O2 Se
SMILES	[Se](c1ccccc1)C1C(=O)c2c(OC=1c1cc3c(cc1)cccc3)cccc2
Title of publication	Synthesis of chalcogen-functionalized 4H-chromen-4-ones via cyclization/chalcogenation of alkynyl aryl ketones mediated by Selectfluor®
Authors of publication	Anjos, Thiago; Gutterres, Elba L.; Barancelli, Daniela A.; Cargnelutti, Roberta; Godoi, Benhur; Barcellos, Thiago; Schumacher, Ricardo F.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	3
Pages of publication	1076 - 1080
a	13.835 ± 0.003 Å
b	16.655 ± 0.003 Å
c	8.597 ± 0.0018 Å
α	90°
β	107.296 ± 0.007°
γ	90°
Cell volume	1891.4 ± 0.7 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
281541 (current)	2023-03-04	cif/ Updating files of 7062161 Original log message: Adding full bibliography for 7062161.cif.	7062161.cif
279849	2022-12-13	cif/ Adding structures of 7062161 via cif-deposit CGI script.	7062161.cif