Crystallography Open Database

Information card for entry 7159906

Preview

Coordinates	7159906.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,6-diphenyl-3-(p-tolyl)-2H-pyran-2-one
Formula	C24 H18 O2
Calculated formula	C24 H18 O2
SMILES	o1c(=O)c(c2ccc(C)cc2)c(cc1c1ccccc1)c1ccccc1
Title of publication	Base- and sulfur-promoted oxidative lactonization of chalcone-acetate Michael adducts: access to pyran-2-ones.
Authors of publication	Nguyen, Cao Nguyen; Nguyen, Duc Toan; Tran, Ha An; Mac, Dinh Hung; Nguyen, Thi Thu Tram; Retailleau, Pascal; Nguyen, Thanh Binh
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	19
Pages of publication	3871 - 3875
a	9.459 ± 0.004 Å
b	18.5 ± 0.007 Å
c	11.372 ± 0.004 Å
α	90°
β	114.575 ± 0.012°
γ	90°
Cell volume	1809.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293249 (current)	2024-07-05	cif/ Updating files of 7159906 Original log message: Adding full bibliography for 7159906.cif.	7159906.cif
291283	2024-04-19	cif/ Adding structures of 7159906 via cif-deposit CGI script.	7159906.cif