Crystallography Open Database

Information card for entry 7213284

Preview

Coordinates	7213284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 O4 P
Calculated formula	C26 H25 O4 P
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)/C=C(\O)C(=C([O-])C)C(=O)OCC
Title of publication	Selective C-acylation of CH-active dicarbonyl compounds with ketenylidenetriphenylphosphorane: syntheses and structures of 3-phosphoranylideneacyltetronic acids, 3-phosphoranylideneacyl-4-oxocoumarins, and 4-phosphoranylideneacylpyrazol-5-ones
Authors of publication	Schobert, Rainer; Siegfried, Sven; Nieuwenhuyzen, Mark; Milius, Wolfgang; Hampel, Frank
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	11
Pages of publication	1723
a	10.047 ± 0.0011 Å
b	13.6137 ± 0.0012 Å
c	18.555 ± 0.002 Å
α	97.04 ± 0.008°
β	104.117 ± 0.009°
γ	106.888 ± 0.008°
Cell volume	2303.4 ± 0.4 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	0.083
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
180463 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/32.	7213284.cif
96015	2014-01-28	cif/ Adding structures of 7213284, 7213285, 7213286, 7213287 via cif-deposit CGI script.	7213284.cif