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Information card for entry 4026600
Preview
| Coordinates | 4026600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (4S,4aR,10bR)-4-isobutyl-3-tosyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f] isoquinoline |
|---|---|
| Formula | C24 H31 N O2 S |
| Calculated formula | C24 H31 N O2 S |
| SMILES | c12ccccc1[C@@H]1CCN([C@H]([C@@H]1CC2)CC(C)C)S(=O)(=O)c1ccc(cc1)C.c12ccccc1[C@H]1CCN([C@@H]([C@H]1CC2)CC(C)C)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Tandem Prins/Friedel-Crafts Cyclization for Stereoselective Synthesis of Heterotricyclic Systems |
| Authors of publication | B. V. Subba Reddy; Prashant Borkar; J. S. Yadav; B. Sridhar; René Grée |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7677 - 7690 |
| a | 6.4953 ± 0.0005 Å |
| b | 23.3341 ± 0.0019 Å |
| c | 14.4367 ± 0.0012 Å |
| α | 90° |
| β | 99.956 ± 0.001° |
| γ | 90° |
| Cell volume | 2155.1 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178445 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66. |
4026600.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026600.cif |
| 39716 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026600 via cif-deposit CGI script. |
4026600.cif |
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Users of the data should acknowledge the original authors of the
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