Information card for entry 4033233

Structure parameters

• Formula: C48 H34 N4 O5 S3
• Calculated formula: C52 H34 N2 O4 S2
• SMILES: S(=O)(=O)(n1c2c(c3ccc4c(c13)c1c(cc4)cccc1)cccc2)c1ccccc1.S(=O)(=O)(n1c2c3c4ccccc4ccc3ccc2c2c1cccc2)c1ccccc1
• 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: 8.4415 ± 0.0003 Å
• b: 15.246 ± 0.0006 Å
• c: 15.871 ± 0.0006 Å
• α: 95.385 ± 0.002°
• β: 95.271 ± 0.002°
• γ: 96.377 ± 0.002°
• Cell volume: 2010.16 ± 0.13 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: 0.1091
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No