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Information card for entry 2243752
Preview
| Coordinates | 2243752.cif |
|---|---|
| Structure factors | 2243752.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-3-Hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one |
|---|---|
| Formula | C24 H24 N2 O5 S |
| Calculated formula | C24 H24 N2 O5 S |
| SMILES | S(=O)(=O)(N1C[C@]23O[C@](CN4C(=O)c5ccccc5[C@@H]4O)(C=C2)C[C@H]3C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]23O[C@@](CN4C(=O)c5ccccc5[C@H]4O)(C=C2)C[C@@H]3C1)c1ccc(cc1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>RS</i>)-3-hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one |
| Authors of publication | Mertsalov, Dmitriy F.; Nadirova, Maryana A.; Sorokina, Elena A.; Vinokurova, Marina A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| Pages of publication | 260 - 265 |
| a | 11.821 ± 0.0008 Å |
| b | 11.8395 ± 0.0008 Å |
| c | 16.7336 ± 0.0011 Å |
| α | 77.949 ± 0.001° |
| β | 79.555 ± 0.001° |
| γ | 77.511 ± 0.001° |
| Cell volume | 2213.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1027 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262020 (current) | 2021-02-17 | cif/ hkl/ Adding structures of 2243752 via cif-deposit CGI script. |
2243752.cif 2243752.hkl |
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