Information card for entry 4032892

Structure parameters

• Formula: C26 H21 I N2 O4 S
• Calculated formula: C26 H21 I N2 O4 S
• SMILES: I/C(=C(\N(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)N1C(=O)CCC1=O)c1ccccc1
• Title of publication: Regioselective Synthesis of 2,4,5-Trisubstituted Oxazoles and Ketene Aminals via Hydroamidation and Iodo-Imidation of Ynamides.
• Authors of publication: Mallick, Rajendra K.; Prabagar, B.; Sahoo, Akhila K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10583 - 10594
• a: 32.959 ± 0.004 Å
• b: 8.5274 ± 0.0008 Å
• c: 18.548 ± 0.002 Å
• α: 90°
• β: 109.063 ± 0.004°
• γ: 90°
• Cell volume: 4927.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No