Information card for entry 2217448

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-6-(phenylsulfonyl)perhydro-1,3- thiazolo[3',4':1,2]pyrrolo[4,5-c]pyrrole
• Formula: C21 H24 N2 O3 S2
• Calculated formula: C21 H24 N2 O3 S2
• SMILES: C1[C@H]2[C@@H](CN1S(=O)(=O)c1ccccc1)N1[C@@H](C2)CS[C@@H]1c1ccc(cc1)OC.C1[C@@H]2[C@H](CN1S(=O)(=O)c1ccccc1)N1[C@H](C2)CS[C@H]1c1ccc(cc1)OC
• Title of publication: 3-(4-Methoxyphenyl)-6-(phenylsulfonyl)perhydro-1,3-thiazolo[3',4':1,2]pyrrolo[4,5-<i>c</i>]pyrrole
• Authors of publication: S. Sundaramoorthy; D. Gayathri; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o515 - o515
• a: 14.5533 ± 0.0008 Å
• b: 8.3319 ± 0.0005 Å
• c: 16.8828 ± 0.0009 Å
• α: 90°
• β: 98.923 ± 0.001°
• γ: 90°
• Cell volume: 2022.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes