Information card for entry 1545187

Structure parameters

• Formula: C32 H27 N O4 S2
• Calculated formula: C32 H27 N O4 S2
• SMILES: S(=O)(=O)(C1=C2C(=C(c3ccccc3)c3c2cccc3)CN(S(=O)(=O)c2ccc(cc2)C)C1)c1ccc(cc1)C
• Title of publication: Copper-Mediated Nucleophilic Addition/Cascade Cyclization of Aryl Diynes.
• Authors of publication: Sinclair, Geoffrey S.; Yang, Tianyu; Wang, Sunmeng; Chen, Wei H.; Schipper, Derek J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 802 - 805
• a: 10.953 ± 0.0002 Å
• b: 26.2844 ± 0.0006 Å
• c: 9.7874 ± 0.0002 Å
• α: 90°
• β: 105.706 ± 0.0014°
• γ: 90°
• Cell volume: 2712.52 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1839
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No