Information card for entry 2243752

Structure parameters

• 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 ų
• 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