Information card for entry 2237779

Structure parameters

• Chemical name: 2-Tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindol-1-one
• Formula: C19 H19 N O3 S
• Calculated formula: C19 H19 N O3 S
• SMILES: c1cccc2c1C[C@H]1[C@@H](C2)CN(C1=O)S(=O)(=O)c1ccc(cc1)C.c1cccc2c1C[C@@H]1[C@H](C2)CN(C1=O)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 2-Tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindol-1-one
• Authors of publication: Wu, Min; Hu, Yi-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o926
• a: 6.4389 ± 0.0008 Å
• b: 8.4336 ± 0.0011 Å
• c: 15.4958 ± 0.0012 Å
• α: 89.312 ± 0.002°
• β: 87.395 ± 0.003°
• γ: 81.224 ± 0.002°
• Cell volume: 830.75 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes