Information card for entry 7159410

Structure parameters

• Formula: C34 H31 N O4 S
• Calculated formula: C34 H31 N O4 S
• SMILES: S(=O)(=O)(N(C(=C(\c1ccc(OC)cc1)c1c2ccccc2ccc1)/c1ccc(OC)cc1)C)c1ccc(cc1)C
• Title of publication: Two-component symmetrical diarylation of ynamides
• Authors of publication: Sahoo, Aradhana; Dutta, Shubham; Sahoo, Akhila K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5737 - 5741
• a: 13.3009 ± 0.0003 Å
• b: 11.1099 ± 0.0003 Å
• c: 19.7682 ± 0.0005 Å
• α: 90°
• β: 93.282 ± 0.002°
• γ: 90°
• Cell volume: 2916.39 ± 0.13 ų
• Cell temperature: 258 K
• Ambient diffraction temperature: 258 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No