Information card for entry 7131214

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@](O)([C@@H](C1)C=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@](O)([C@H](C1)C=C)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: 20.05 ± 0.004 Å
• b: 16.6 ± 0.003 Å
• c: 10.28 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3421.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No