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Information card for entry 7151596
Preview
| Coordinates | 7151596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Br N O2 |
|---|---|
| Calculated formula | C15 H19 Br N O2 |
| SMILES | [Br-].[C@H]12[NH+](C)CC[C@@]3(c4cc(O)ccc4O[C@@H]13)CCC2.[Br-].[C@@H]12[NH+](C)CC[C@]3(c4cc(O)ccc4O[C@H]13)CCC2 |
| Title of publication | Synthesis of rac-(1R,4aR,9aR)-2-methyl-1,3,4,9a-tetrahydro-2H-1,4a-propanobenzofuro[2,3-c]pyridin-6-ol. An unusual double rearrangement leading to the ortho- and para-f oxide-bridged phenylmorphan isomers. |
| Authors of publication | Kodato, Shinichi; Linders, Joannes T. M.; Gu, Xiao-Hui; Yamada, Koichiro; Flippen-Anderson, Judith L; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 330 - 336 |
| a | 10.841 ± 0.002 Å |
| b | 11.998 ± 0.003 Å |
| c | 12.157 ± 0.003 Å |
| α | 103.14 ± 0.02° |
| β | 97.91 ± 0.02° |
| γ | 103.65 ± 0.02° |
| Cell volume | 1465.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1702 |
| Weighted residual factors for all reflections included in the refinement | 0.2017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180301 (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 7/15/15. |
7151596.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151596.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151596.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7151596.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151596.cif |
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Users of the data should acknowledge the original authors of the
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