Information card for entry 7128390

Structure parameters

• Formula: C31 H27 N O4 S
• Calculated formula: C31 H27 N O4 S
• SMILES: S(=O)(=O)(NC(=O)c1c(Oc2ccccc2)cccc1C(=C=C(C)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Ru(II)-catalyzed allenylation and sequential annulation of <i>N</i>-tosylbenzamides with propargyl alcohols.
• Authors of publication: Kumar, Shreemoyee; Nair, Akshay M.; Volla, Chandra M. R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 51
• Pages of publication: 6280 - 6283
• a: 14.2727 ± 0.0006 Å
• b: 9.0999 ± 0.0004 Å
• c: 20.3049 ± 0.001 Å
• α: 90°
• β: 101.367 ± 0.004°
• γ: 90°
• Cell volume: 2585.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No