Information card for entry 7133040

Structure parameters

• Formula: C19 H24 O2 S
• Calculated formula: C19 H24 O2 S
• SMILES: S(CCCC1OC2=C(C(=O)CC(C2)(C)C)C1)c1ccccc1
• Title of publication: Electrochemically enabled (3+2) cycloaddition of unbiased alkenes and <i>β</i>-dicarbonyls.
• Authors of publication: Suryawanshi, Sharad M.; Sahoo, Suman; Shaligram, Parth S.; Manna, Narugopal; Samanta, Ramesh C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 45
• Pages of publication: 5836 - 5839
• a: 11.562 ± 0.0008 Å
• b: 5.6279 ± 0.0004 Å
• c: 26.4527 ± 0.0018 Å
• α: 90°
• β: 92.458 ± 0.003°
• γ: 90°
• Cell volume: 1719.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No