Information card for entry 7119491

Structure parameters

• Formula: C20 H18 N2 O4 S
• Calculated formula: C20 H18 N2 O4 S
• SMILES: S1(=O)(=O)N(C(=Cc2cc(OC)ccc12)COC)c1c2ncccc2ccc1
• Title of publication: Cobalt-catalyzed aryl C-H activation and highly regioselective intermolecular annulation of sulfonamides with allenes.
• Authors of publication: Thrimurtulu, Neetipalli; Nallagonda, Rajender; Volla, Chandra M. R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1872 - 1875
• a: 11.1094 ± 0.0005 Å
• b: 13.0608 ± 0.0007 Å
• c: 13.288 ± 0.0007 Å
• α: 111.68 ± 0.005°
• β: 91.034 ± 0.004°
• γ: 90.043 ± 0.004°
• Cell volume: 1791.32 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1147
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No