Crystallography Open Database

Information card for entry 7157478

Preview

Coordinates	7157478.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenylselanyl azaspiro decatrienedione
Chemical name	1-methyl-4-phenyl-3-((3-(trifluoromethyl)phenyl)selanyl)-1-azaspiro [4.5]deca-3,6,9-triene-2,8-dione
Formula	C23 H16 F3 N O2 Se
Calculated formula	C23 H16 F3 N O2 Se
Title of publication	Selenium-promoted electrophilic cyclization of arylpropiolamides: synthesis of 3-organoselenyl spiro[4,5]trienones.
Authors of publication	Recchi, Ana Maria S.; Rosa, Pedro H. P.; Back, Davi F.; Zeni, Gilson
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	18
Pages of publication	3544 - 3551
a	5.7568 ± 0.0004 Å
b	25.3971 ± 0.0013 Å
c	13.5914 ± 0.0008 Å
α	90°
β	98.147 ± 0.002°
γ	90°
Cell volume	1967.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0608
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
252927 (current)	2020-06-05	cif/ Updating files of 7157478, 7157479 Original log message: Adding full bibliography for 7157478--7157479.cif.	7157478.cif
251071	2020-04-23	cif/ Adding structures of 7157478, 7157479 via cif-deposit CGI script.	7157478.cif