Information card for entry 2230182

Structure parameters

• Chemical name: (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-4-propyl-\ 3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epithioisoindole-1,3-dione 8-oxide
• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: O=C1N(C(=O)[C@@H]2[C@@]3(C=C[C@H]([C@H]12)S3=O)CCC)c1ccccc1
• Title of publication: (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-4-propyl-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-epithioisoindole-1,3-dione 8-oxide
• Authors of publication: Demircan, Aydın; Şahin, Ertan; Beyazova, Gözde; Karaaslan, Muhsin; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1085 - o1086
• a: 7.7712 ± 0.0003 Å
• b: 10.8413 ± 0.0003 Å
• c: 18.9762 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.74 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes