Information card for entry 7119492

Structure parameters

• Formula: C30 H23 Br N2 O3 P S
• Calculated formula: C30 H23 Br N2 O3 P S
• SMILES: Brc1cc2c(S(=O)(=O)N(c3c4ncccc4ccc3)C(=C2)CP(=O)(c2ccccc2)c2ccccc2)cc1
• 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: 9.8352 ± 0.0005 Å
• b: 12.6037 ± 0.0006 Å
• c: 20.8785 ± 0.0012 Å
• α: 90°
• β: 96.156 ± 0.006°
• γ: 90°
• Cell volume: 2573.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No