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Information card for entry 2236573
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| Coordinates | 2236573.cif |
|---|---|
| Structure factors | 2236573.hkl |
| Original IUCr paper | HTML |
| Common name | Salvinorin B methoxymethyl ether |
|---|---|
| Chemical name | Methyl (2<i>S</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>)- 2-(3-furyl)-9-methoxymethoxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a- octahydro-1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate |
| Formula | C23 H30 O8 |
| Calculated formula | C23 H30 O8 |
| SMILES | COCO[C@H]1C[C@@H](C(=O)OC)[C@]2([C@H](C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1cocc1)C |
| Title of publication | Salvinorin B methoxymethyl ether |
| Authors of publication | Munro, Thomas A.; Ho, Douglas M.; Cohen, Bruce M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3225 - o3226 |
| a | 27.8848 ± 0.0007 Å |
| b | 6.2415 ± 0.0002 Å |
| c | 12.8212 ± 0.0003 Å |
| α | 90° |
| β | 107.351 ± 0.001° |
| γ | 90° |
| Cell volume | 2129.9 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236573.cif 2236573.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236573.cif 2236573.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236573.cif 2236573.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236573.cif 2236573.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236573.cif 2236573.hkl |
| 70151 | 2012-12-21 | cif/ Adding structures of 2236573 via cif-deposit CGI script. |
2236573.cif |
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Users of the data should acknowledge the original authors of the
structural data.