Information card for entry 1554463

Structure parameters

• Formula: C27 H25 N O3 S
• Calculated formula: C27 H25 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1CCC2(C\1=C/c1ccccc1)C(=O)c1ccccc1CC2
• Title of publication: Spirocyclization of keto-ynesulfonamides promoted by quaternary ammonium salts
• Authors of publication: Beltran, Frédéric; Andna, Lucile; Miesch, Laurence
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 373
• a: 8.892 ± 0.012 Å
• b: 9.668 ± 0.01 Å
• c: 13.91 ± 0.02 Å
• α: 86.33 ± 0.05°
• β: 86.29 ± 0.04°
• γ: 67.91 ± 0.04°
• Cell volume: 1105 ± 2 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: 0.0862
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No