Information card for entry 2101991

Structure parameters

• Formula: C15 H13 N O5 S
• Calculated formula: C15 H13 N O5 S
• SMILES: S(=O)(CC(=O)c1ccc(OC)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones
• Authors of publication: Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 112 - 117
• a: 6.7468 ± 0.0008 Å
• b: 7.4303 ± 0.0007 Å
• c: 15.201 ± 0.002 Å
• α: 85.25 ± 0.01°
• β: 79.56 ± 0.01°
• γ: 75.39 ± 0.01°
• Cell volume: 724.64 ± 0.15 ų
• Cell temperature: 293 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: 0.0507
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections: 1.076
• 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