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Information card for entry 7219496
Preview
| Coordinates | 7219496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (3aS*,5S*,10bS*)-5-((2,6-dibromophenyl)(hydroxy)amino)-N,N-dimethyl-1,3-dioxo-2-phenyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-a]carbazole-10(2H)-sulfonamide |
|---|---|
| Formula | C32 H34 Br2 N4 O6 S |
| Calculated formula | C32 H34 Br2 N4 O6 S |
| SMILES | Brc1c(N(O)[C@H]2c3c(n(S(=O)(=O)N(C)C)c4c3cccc4)[C@@H]3C(=O)N(C(=O)[C@@H]3C2)c2ccccc2)c(Br)ccc1.O(CC)CC.Brc1c(N(O)[C@@H]2c3c(n(S(=O)(=O)N(C)C)c4c3cccc4)[C@H]3C(=O)N(C(=O)[C@H]3C2)c2ccccc2)c(Br)ccc1.O(CC)CC |
| Title of publication | Diastereoselective synthesis of functionalised carbazoles via a sequential Diels‒Alder/ene reaction strategy |
| Authors of publication | Cowell, Joseph; Abualnaja, Matokah; Morton, Stephanie; Linder, Ruth; Buckingham, Faye; Waddell, Paul G.; Probert, Michael R.; Hall, Michael J. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 21 |
| Pages of publication | 16125 |
| a | 10.0627 ± 0.0011 Å |
| b | 12.5064 ± 0.0017 Å |
| c | 13.7858 ± 0.0016 Å |
| α | 87.321 ± 0.01° |
| β | 78.605 ± 0.01° |
| γ | 70.03 ± 0.011° |
| Cell volume | 1598.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 180525 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94. |
7219496.cif |
| 131179 | 2015-02-05 | cif/ Adding structures of 7219490, 7219491, 7219492, 7219493, 7219494, 7219495, 7219496 via cif-deposit CGI script. |
7219496.cif |
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Users of the data should acknowledge the original authors of the
structural data.