Crystallography Open Database

Information card for entry 1504472

Preview

Coordinates	1504472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 O4
Calculated formula	C18 H26 O4
SMILES	O=C1C[C@H]2OC(O[C@@H]2[C@H]2[C@@](C(=O)CC[C@@]12C)(C)CC=C)(C)C
Title of publication	Intramolecular Diels-Alder/Tsuji allylation assembly of the functionalized trans-decalin of salvinorin A.
Authors of publication	Burns, Aaron C.; Forsyth, Craig J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	97 - 100
a	10.4487 ± 0.0014 Å
b	10.725 ± 0.0015 Å
c	15.021 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1683.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1504472.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504472.cif
42091	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504472 via cif-deposit CGI script.	1504472.cif