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Information card for entry 2239993
Preview
| Coordinates | 2239993.cif |
|---|---|
| Structure factors | 2239993.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-(3a<i>R</i>,5<i>R</i>,8b<i>R</i>)-5-Hydroperoxy-2-phenyl-6-tosyl-4,5,6,8b-tetrahydropyrrolo[3,4-<i>e</i>]indole-1,3(2<i>H</i>,3a<i>H</i>)-dione |
|---|---|
| Formula | C23 H20 N2 O6 S |
| Calculated formula | C23 H20 N2 O6 S |
| SMILES | S(=O)(=O)(n1ccc2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@H](OO)c12)c1ccc(C)cc1.S(=O)(=O)(n1ccc2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C[C@@H](OO)c12)c1ccc(C)cc1 |
| Title of publication | Crystal structure of (±)-(3a<i>R</i>,5<i>R</i>,8b<i>R</i>)-5-hydroperoxy-2-phenyl-6-tosyl-4,5,6,8b-tetrahydropyrrolo[3,4-<i>e</i>]indole-1,3(2<i>H</i>,3a<i>H</i>)-dione |
| Authors of publication | Noland, Wayland E.; Gullickson, Glen C.; Dickson, Rozalin R.; Groess, Leah L.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 192 - 195 |
| a | 8.6563 ± 0.0013 Å |
| b | 9.8819 ± 0.0015 Å |
| c | 13.533 ± 0.002 Å |
| α | 102.068 ± 0.003° |
| β | 107.786 ± 0.002° |
| γ | 96.364 ± 0.002° |
| Cell volume | 1058.8 ± 0.3 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239993.cif 2239993.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239993.cif 2239993.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239993.cif 2239993.hkl |
| 123955 | 2014-09-18 | cif/ hkl/ Adding structures of 2239993 via cif-deposit CGI script. |
2239993.cif 2239993.hkl |
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Users of the data should acknowledge the original authors of the
structural data.