Information card for entry 1571309

Structure parameters

• Formula: C31 H24 N2 O2 S
• Calculated formula: C31 H24 N2 O2 S
• SMILES: S(=O)(=O)(n1c(c(c2c1cccc2)Cc1c2ncccc2ccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Rh(iii)-catalyzed sp³/sp²-C-H heteroarylations <i>via</i> cascade C-H activation and cyclization.
• Authors of publication: Chaturvedi, Atul K.; Shukla, Rahul K.; Volla, Chandra M. R.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 6544 - 6551
• a: 9.3547 ± 0.0002 Å
• b: 11.556 ± 0.0003 Å
• c: 12.3884 ± 0.0003 Å
• α: 88.421 ± 0.002°
• β: 69.933 ± 0.002°
• γ: 76.069 ± 0.002°
• Cell volume: 1218.69 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0827
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No