Crystallography Open Database

Information card for entry 1504473

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Structure parameters

Common name	07010
Formula	C18 H26 O4
Calculated formula	C18 H26 O4
SMILES	O1[C@@H]2[C@@H](OC1(C)C)CC(=O)[C@@]1(CCC(=O)[C@]([C@@H]21)(C)CC=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	8.5681 ± 0.0008 Å
b	9.8276 ± 0.0009 Å
c	9.9822 ± 0.001 Å
α	90°
β	96.726 ± 0.002°
γ	90°
Cell volume	834.75 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504473.cif
176729	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.	1504473.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504473.cif
42092	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504473 via cif-deposit CGI script.	1504473.cif