Crystallography Open Database

Information card for entry 2218702

Preview

Coordinates	2218702.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	dimethyl (2R,3aR,4R,6aR,7R,9S,9aS,9bS)-2-(3-furyl)-9,9a-dihydroxy- 3a,6a-dimethyldodecahydrobenzo[de]chromene-4,7-dicarboxylate
Formula	C22 H30 O8
Calculated formula	C22 H30 O8
SMILES	[C@@H]1(C[C@]2([C@@H](CC[C@]3([C@@H](C[C@@H]([C@]([C@H]23)(O1)O)O)C(=O)OC)C)C(=O)OC)C)c1ccoc1
Title of publication	Unusual hemiacetal structure derived from Salvinorin A
Authors of publication	Carvalho, Paulo; Bikbulatov, Ruslan; Zjawiony, Jordan K.; Avery, Mitchell A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	7
Pages of publication	o1370 - o1371
a	11.6801 ± 0.0005 Å
b	6.0522 ± 0.0003 Å
c	15.3739 ± 0.0006 Å
α	90°
β	107.678 ± 0.002°
γ	90°
Cell volume	1035.47 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	100 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	0.0381
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
201974 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2218702.cif
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2218702.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2218702.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2218702.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2218702.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2218702.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2218702.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2218702.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2218702.cif
450	2008-10-01	Adding changes after the recent Acta-Cryst-E-2008-03-08/ (mostly, inserted the _journal_coeditor_code tags).	2218702.cif
446	2008-09-30	Adding new CIF files from the Acta-Cryst-E-2008-03-08/ deposition.	2218702.cif