Information card for entry 7061619

Structure parameters

• Formula: C27 H23 N O4 S
• Calculated formula: C27 H23 N O4 S
• SMILES: S(=O)(=O)(N(/C(=C/c1ccccc1)OC(=O)C#Cc1ccccc1)CC=C)c1ccc(C)cc1
• Title of publication: Metal-free stereoselective addition of propiolic acids to ynamides: a concise synthetic route to highly substituted enediyne/dienyne-(E)-N,O-acetals
• Authors of publication: Prasad, Rangu; Kanikarapu, Suresh; Dutta, Shubham; Vangara, Srinivas; Sahoo, Akhila K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 13981 - 13986
• a: 8.793 ± 0.003 Å
• b: 15.899 ± 0.005 Å
• c: 17.594 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No