Crystallography Open Database

Information card for entry 1513120

Preview

Coordinates	1513120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27.58 Br O8.29
Calculated formula	C23 H27.584 Br O8.292
SMILES	Brc1occc1[C@H]1OC(=O)[C@@H]2CC[C@]3([C@@H](C[C@H](OC(=O)C)C(=O)[C@@H]3[C@]2(C1)C)C(=O)OC)C.O
Title of publication	Palladium-Catalyzed Transformations of Salvinorin A, a Neoclerodane Diterpene fromSalvia divinorum
Authors of publication	Riley, Andrew P.; Day, Victor W.; Navarro, Hern A.; Prisinzano, Thomas E.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	5936
a	6.3073 ± 0.0005 Å
b	11.2135 ± 0.0008 Å
c	32.412 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2292.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0305
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1513120.cif
91709	2013-12-13	cif/ Adding structures of 1513120 via cif-deposit CGI script.	1513120.cif