Information card for entry 1552179

Structure parameters

• Formula: C23 H25 N3 O5 S3
• Calculated formula: C23 H25 N3 O5 S3
• SMILES: c1(ccc(C)cc1)S(=O)(=O)NNC(c1sccc1)/C=C/C(=O)N(S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Synthesis of γ-substituted carbonyl compounds from DMSO-mediated oxidation of enynamides: mechanistic insights and carbon- and hetero-functionalizations
• Authors of publication: Nguyen, Quynh H.; Nguyen, Nguyen H.; Kim, Hanbyul; Shin, Seunghoon
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.7689 ± 0.0003 Å
• b: 12.718 ± 0.0006 Å
• c: 12.8936 ± 0.0006 Å
• α: 84.839 ± 0.003°
• β: 81.171 ± 0.002°
• γ: 79.286 ± 0.003°
• Cell volume: 1234.43 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No