Information card for entry 7061618

Structure parameters

• Formula: C24 H21 N O4 S
• Calculated formula: C24 H21 N O4 S
• SMILES: S(=O)(=O)(N(C(=C\C1CC1)/OC(=O)C#C)CC#Cc1ccccc1)c1ccc(cc1)C
• 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: 8.2335 ± 0.0003 Å
• b: 18.3922 ± 0.0008 Å
• c: 14.6378 ± 0.0006 Å
• α: 90°
• β: 104.229 ± 0.001°
• γ: 90°
• Cell volume: 2148.63 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0557
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No