Crystallography Open Database

Information card for entry 1561216

Preview

Coordinates	1561216.cif
Structure factors	1561216.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	12-epi-Salvinorin A
Chemical name	(2<i>R</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)- Methyl 9-Acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro- 1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate
Formula	C23 H28 O8
Calculated formula	C23 H28 O8
SMILES	C1(=O)[C@@H](OC(=O)C)C[C@H]([C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@@H](OC3=O)c1ccoc1)C)C)C(=O)OC
Title of publication	Modification of the furan ring of salvinorin A: Identification of a selective partial agonist at the kappa opioid receptor
Authors of publication	Béguin, Cécile; Duncan, Katharine K.; Munro, Thomas A.; Ho, Douglas M.; Xu, Wei; Liu-Chen, Lee-Yuan; Carlezon, William A.; Cohen, Bruce M.
Journal of publication	Bioorganic & Medicinal Chemistry
Year of publication	2009
Journal volume	17
Journal issue	3
Pages of publication	1370 - 1380
a	11.0762 ± 0.0003 Å
b	8.762 ± 0.0002 Å
c	11.511 ± 0.0003 Å
α	90°
β	92.557 ± 0.001°
γ	90°
Cell volume	1116.03 ± 0.05 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0406
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
263255 (current)	2021-03-23	cif/ hkl/ Adding structures of 1561216 via cif-deposit CGI script.	1561216.cif 1561216.hkl