Information card for entry 1514216

Structure parameters

• Formula: C26 H21 N O2 S
• Calculated formula: C26 H21 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2c2c1cc(cc2)c1ccccc1
• Title of publication: De novo synthesis of multisubstituted aryl amines using alkene cross metathesis.
• Authors of publication: Tatton, Matthew R; Simpson, Iain; Donohoe, Timothy J
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1920 - 1923
• a: 13.287 ± 0.0005 Å
• b: 11.2749 ± 0.0003 Å
• c: 13.4828 ± 0.0005 Å
• α: 87.937 ± 0.003°
• β: 97.022 ± 0.003°
• γ: 88.976 ± 0.003°
• Cell volume: 2002.9 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0778
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1336
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9729
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No