Crystallography Open Database

Information card for entry 7127313

Preview

Coordinates	7127313.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triethyl (2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)methanetricarboxylate
Formula	C25 H24 O9
Calculated formula	C25 H24 O9
SMILES	O(CC)C(=O)C(C1=C(C2(OC1=O)C=CC(=O)C=C2)c1ccccc1)(C(=O)OCC)C(=O)OCC
Title of publication	Visible light-mediated ipso-annulation of activated alkynes: access to 3-alkylated spiro[4,5]-trienones, thiaspiro[4,5]-trienones and azaspiro[4,5]-trienones.
Authors of publication	Manna, Sabyasachi; Someswara Ashwathappa, Puneeth Kumar; Prabhu, Kandikere Ramaiah
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13165 - 13168
a	22.085 ± 0.007 Å
b	9.856 ± 0.003 Å
c	22.387 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4873 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1687
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.2705
Weighted residual factors for all reflections included in the refinement	0.2903
Goodness-of-fit parameter for all reflections included in the refinement	1.739
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
260605 (current)	2021-01-07	cif/ Updating files of 7127313 Original log message: Adding full bibliography for 7127313.cif.	7127313.cif
256603	2020-09-22	cif/ Adding structures of 7127313 via cif-deposit CGI script.	7127313.cif