Information card for entry 7131213

Structure parameters

• Formula: C24 H23 N O3 S
• Calculated formula: C24 H23 N O3 S
• SMILES: S(=O)(=O)(N1C/C(=C/c2ccccc2)C(O)(C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Visible-light induced metal-free intramolecular reductive cyclisations of ketones with alkynes and allenes.
• Authors of publication: Tang, Nana; Zachmann, Raphael J.; Xie, Hui; Zheng, Jun; Breit, Bernhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 15
• Pages of publication: 2122 - 2125
• a: 14.9992 ± 0.0011 Å
• b: 6.4237 ± 0.0005 Å
• c: 21.1674 ± 0.0018 Å
• α: 90°
• β: 95.605 ± 0.004°
• γ: 90°
• Cell volume: 2029.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No