Information card for entry 1545454

Structure parameters

• Formula: C21.87 H14.18 Br N O S
• Calculated formula: C21.87 H14.18 Br N O S
• SMILES: Brc1cc2c(NC(=O)C2(Sc2ccccc2)Cc2ccccc2)cc1
• Title of publication: Transition-Metal-Free Selective Oxidative C(sp(3))-S/Se Coupling of Oxindoles, Tetralone, and Arylacetamides: Synthesis of Unsymmetrical Organochalcogenides.
• Authors of publication: Prasad, Ch Durga; Sattar, Moh; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 774 - 777
• a: 8.5547 ± 0.0008 Å
• b: 20.782 ± 0.002 Å
• c: 21.537 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3828.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No