Information card for entry 4031000

Structure parameters

• Formula: C21 H21 N O3 S
• Calculated formula: C21 H21 N O3 S
• SMILES: S(=O)(=O)(N1CC2=C(c3ccccc3CC2C1)C(=O)C)c1ccc(cc1)C
• Title of publication: Mechanistic Insight into the Dehydro-Diels-Alder Reaction of Styrene-Ynes.
• Authors of publication: Kocsis, Laura S.; Kagalwala, Husain N.; Mutto, Sharlene; Godugu, Bhaskar; Bernhard, Stefan; Tantillo, Dean J.; Brummond, Kay M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11686 - 11698
• a: 16.5482 ± 0.0003 Å
• b: 5.5074 ± 0.0001 Å
• c: 20.1616 ± 0.0004 Å
• α: 90°
• β: 100.835 ± 0.002°
• γ: 90°
• Cell volume: 1804.72 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No