Crystallography Open Database

Information card for entry 1502611

Preview

Coordinates	1502611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O3
Calculated formula	C14 H14 O3
SMILES	O1C(=O)C(=C)[C@@H]2CCC=C3CC(=O)C(=C3[C@@H]12)C.O1C(=O)C(=C)[C@H]2CCC=C3CC(=O)C(=C3[C@H]12)C
Title of publication	An allenic Pauson-Khand approach to 6,12-guaianolides.
Authors of publication	Grillet, Francois; Huang, Chaofeng; Brummond, Kay M.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	23
Pages of publication	6304 - 6307
a	8.107 ± 0.002 Å
b	8.585 ± 0.002 Å
c	9.637 ± 0.002 Å
α	112.308 ± 0.004°
β	107.086 ± 0.004°
γ	97.024 ± 0.005°
Cell volume	572 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0774
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.85
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.	1502611.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502611.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502611.cif
35896	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502611 via cif-deposit CGI script.	1502611.cif