Crystallography Open Database

Information card for entry 1505798

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Structure parameters

Formula	C28 H29 Br O8
Calculated formula	C28 H29 Br O8
SMILES	O=C1[C@@H](OC(=O)c2ccc(Br)cc2)C[C@@H](C(=O)OC)[C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@H](OC3=O)c1ccoc1)C)C
Title of publication	Synthesis of salvinorin A analogues as opioid receptor probes.
Authors of publication	Tidgewell, Kevin; Harding, Wayne W.; Lozama, Anthony; Cobb, Howard; Shah, Kushal; Kannan, Pavitra; Dersch, Christina M.; Parrish, Damon; Deschamps, Jeffrey R.; Rothman, Richard B.; Prisinzano, Thomas E.
Journal of publication	Journal of natural products
Year of publication	2006
Journal volume	69
Journal issue	6
Pages of publication	914 - 918
a	6.382 ± 0.002 Å
b	19.008 ± 0.007 Å
c	20.534 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2491 ± 1.5 Å³
Cell temperature	93 ± 1 K
Ambient diffraction temperature	93 ± 1 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	0.2137
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505798.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.	1505798.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505798.cif
47745	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505798 via cif-deposit CGI script.	1505798.cif