Information card for entry 7158917

Structure parameters

• Formula: C34 H28 N2 O4 S
• Calculated formula: C34 H28 N2 O4 S
• SMILES: C(=O)(C(C/C=C/N(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1nc2ccccc2cc1C=O)c1ccccc1
• Title of publication: Regio- and diastereoselective transition metal-free hydroalkylation of N-allenyl sulfonamides by push-pull 2-alkynylquinolines
• Authors of publication: Dehghanpour Kalan, Reza; Amiri, Kamran; Rominger, Frank -; Balalaie, Saeed; Bijanzadeh, Hamid Reza
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.785 ± 0.0006 Å
• b: 14.0217 ± 0.0007 Å
• c: 29.4717 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5696.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No