Crystallography Open Database

Information card for entry 1518642

Preview

Coordinates	1518642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O3
Calculated formula	C13 H12 O3
SMILES	O=C1OCC(=C\CO)/C(=C1)c1ccccc1
Title of publication	Fully Substituted Pyranones via Quasi-Heterogeneous Genuinely Ligand-Free Migita-Stille Coupling of Iodoacrylates.
Authors of publication	Kratochvíl, Jiří; Novák, Zdeněk; Ghavre, Mukund; Nováková, Lucie; Růžička, Aleš; Kuneš, Jiří; Pour, Milan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	520 - 523
a	9.562 ± 0.0005 Å
b	10.2591 ± 0.0006 Å
c	10.618 ± 0.0003 Å
α	87.713 ± 0.004°
β	85.512 ± 0.004°
γ	88.206 ± 0.005°
Cell volume	1037.16 ± 0.09 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518642.cif
132995	2015-03-04	cif/ Updating files of 1518642 Original log message: Adding full bibliography for 1518642.cif.	1518642.cif
130868	2015-02-04	cif/ Adding structures of 1518642 via cif-deposit CGI script.	1518642.cif