Information card for entry 1514215

Structure parameters

• Formula: C26 H21 N O2 S
• Calculated formula: C26 H21 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1Cc2c(cccc2)c2c1cc(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: 13.4387 ± 0.001 Å
• b: 11.3409 ± 0.0008 Å
• c: 13.8597 ± 0.001 Å
• α: 90°
• β: 97.954 ± 0.0007°
• γ: 90°
• Cell volume: 2092 ± 0.3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1578
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No