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Information card for entry 7150927
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| Coordinates | 7150927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H26 Br N O2 |
|---|---|
| Calculated formula | C22 H26 Br N O2 |
| SMILES | [Br-].[C@@H]12[NH+](CC[C@]3(c4cccc(O)c4O[C@H]13)CCC2)CCc1ccccc1 |
| Title of publication | Synthesis and pharmacological effects of the enantiomers of the N-phenethyl analogues of the ortho and para e- and f-oxide-bridged phenylmorphans |
| Authors of publication | Zezula, Josef; Singer, Lisa; Przybył, Anna K.; Hashimoto, Akihiro; Dersch, Christina M.; Rothman, Richard B.; Deschamps, Jeffrey; Lee, Yong Sok; Jacobson, Arthur E.; Rice, Kenner C. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2868 - 2883 |
| a | 7.5366 ± 0.0002 Å |
| b | 11.9922 ± 0.0004 Å |
| c | 21.9804 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1986.6 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180295 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150927.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150927.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150927.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150927.cif |
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Users of the data should acknowledge the original authors of the
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