Crystallography Open Database

Information card for entry 1503906

Preview

Coordinates	1503906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 O4
Calculated formula	C28 H30 O4
SMILES	O=C1[C@@]23CC(=C(C)C)C[C@@H]4[C@@]2(OC)[C@]2([C@@H](C3)CC(=C)C2)C(=O)[C@]1(C4)C(=O)c1ccccc1.O=C1[C@]23CC(=C(C)C)C[C@H]4[C@]2(OC)[C@@]2([C@H](C3)CC(=C)C2)C(=O)[C@@]1(C4)C(=O)c1ccccc1
Title of publication	Manganese(III)-mediated transformations of phloroglucinols: a formal oxidative [4 + 2] cycloaddition leading to bicyclo[2.2.2]octadiones.
Authors of publication	Mitasev, Branko; Porco, Jr, John A
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2285 - 2288
a	24.138 ± 0.003 Å
b	8.8059 ± 0.0008 Å
c	10.177 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2163.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1503906.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503906.cif
39187	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503906 via cif-deposit CGI script.	1503906.cif