Information card for entry 4034879

Structure parameters

• Formula: C31 H22 Cl N O2 S
• Calculated formula: C31 H22 Cl N O2 S
• SMILES: S(=O)(=O)(n1c2c(c3c(c(/C=C/c4ccc(Cl)cc4)c2)cccc3)c2ccccc12)c1ccc(cc1)C
• Title of publication: Intramolecular Palladium-Catalyzed Oxidative Amination of Furans: Synthesis of Functionalized Indoles.
• Authors of publication: Makarov, Anton S.; Uchuskin, Maxim G.; Gevorgyan, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14010 - 14021
• a: 11.655 ± 0.003 Å
• b: 28.028 ± 0.006 Å
• c: 7.709 ± 0.002 Å
• α: 90°
• β: 100.72 ± 0.03°
• γ: 90°
• Cell volume: 2474.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2182
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0444
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No