Information card for entry 1554465

Structure parameters

• Formula: C28 H27 N O3 S
• Calculated formula: C28 H27 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1C(=C\c2ccccc2)\C2(CC1)C(=O)c1c(CCC2)cccc1
• 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: 10.5059 ± 0.0006 Å
• b: 11.5524 ± 0.0005 Å
• c: 19.3292 ± 0.0009 Å
• α: 90°
• β: 99.812 ± 0.002°
• γ: 90°
• Cell volume: 2311.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No