Information card for entry 1554466

Structure parameters

• Formula: C25 H29 N O3 S
• Calculated formula: C25 H29 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1/C(=C/c2ccccc2)C2(CC1)C(=O)CCC(C2)(C)C
• 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: 8.6751 ± 0.0005 Å
• b: 21.9074 ± 0.0013 Å
• c: 12.355 ± 0.0005 Å
• α: 90°
• β: 107.893 ± 0.001°
• γ: 90°
• Cell volume: 2234.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No