Information card for entry 4033234

Structure parameters

• Formula: C24 H19 Br N2 O9 S3
• Calculated formula: C30 H25 Br N O4 S3
• SMILES: Brc1c(C(S(=O)(=O)c2ccccc2)Cc2cn(S(=O)(=O)c3ccccc3)c3c2cccc3)c2ccccc2s1
• Title of publication: Synthetic Utility of Arylmethylsulfones: Annulative π-Extension of Aromatics and Hetero-aromatics Involving Pd(0)-Catalyzed Heck Coupling Reactions.
• Authors of publication: Sankar, Elumalai; Raju, Potharaju; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13583 - 13593
• a: 14.6299 ± 0.0004 Å
• b: 14.6404 ± 0.0004 Å
• c: 15.5052 ± 0.0004 Å
• α: 66.918 ± 0.001°
• β: 68.253 ± 0.001°
• γ: 71.672 ± 0.002°
• Cell volume: 2781.53 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No