Information card for entry 2212344

Structure parameters

• Chemical name: 3-Ethyl-2-phenylsulfonyl-1,2,3,3a,10,10a,11,11a-octahydro- 5H-pyrrolo[3,4:2',3']pyrrolo[1,5-b]isoquinolin-5-one
• Formula: C22 H24 N2 O3 S
• Calculated formula: C22 H24 N2 O3 S
• SMILES: CC[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccccc1)C[C@@H]1N2C(=O)c2c(C1)cccc2.CC[C@H]1[C@H]2[C@@H](CN1S(=O)(=O)c1ccccc1)C[C@H]1N2C(=O)c2c(C1)cccc2
• Title of publication: 3-Ethyl-2-phenylsulfonyl-1,2,3,3a,10,10a,11,11a-octahydro-5<i>H</i>-pyrrolo[3,4:2',3']pyrrolo[1,5-<i>b</i>]isoquinolin-5-one
• Authors of publication: K. Chinnakali; M. Poornachandran; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1028 - o1029
• a: 10.7021 ± 0.0002 Å
• b: 11.8115 ± 0.0002 Å
• c: 15.7264 ± 0.0003 Å
• α: 90°
• β: 106.66 ± 0.001°
• γ: 90°
• Cell volume: 1904.49 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.059
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes