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Information card for entry 4029764
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| Coordinates | 4029764.cif |
|---|---|
| Structure factors | 4029764.hkl |
| Original paper (by DOI) | HTML |
| Common name | 8-epi-salvinorin B |
|---|---|
| Chemical name | (2S,4aS,6aR,7R,9S,10aS,10bR)-methyl 2-(3-furanyl)-dodecahydro-9-hydroxy-6a,10b-dimethyl-4,10-dioxo- 2H-naphtho[2,1-c]pyran-7-carboxylate |
| Formula | C21 H26 O7 |
| Calculated formula | C21 H26 O7 |
| SMILES | O=C1[C@@H](O)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 | 8-epi-Salvinorin B: crystal structure and affinity at the kappa opioid receptor. |
| Authors of publication | Munro, Thomas A.; Duncan, Katharine K.; Staples, Richard J.; Xu, Wei; Liu-Chen, Lee-Yuan; Béguin, Cécile; Carlezon, Jr, William A; Cohen, Bruce M. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2007 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 10.5103 ± 0.0016 Å |
| b | 7.5216 ± 0.0012 Å |
| c | 24.079 ± 0.004 Å |
| α | 90° |
| β | 93.496 ± 0.003° |
| γ | 90° |
| Cell volume | 1900 ± 0.5 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181926 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/02. |
4029764.cif 4029764.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4029764.cif 4029764.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029764.cif 4029764.hkl |
| 120287 | 2014-07-14 | cif/ hkl/ Adding structures of 4029764 via cif-deposit CGI script. |
4029764.cif 4029764.hkl |
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Users of the data should acknowledge the original authors of the
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