Information card for entry 7133042

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: O1[C@@H]2c3c(cccc3)C[C@@H]2C2=C1CC(CC2=O)(C)C.O1[C@H]2c3c(cccc3)C[C@H]2C2=C1CC(CC2=O)(C)C
• 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: 11.0571 ± 0.0005 Å
• b: 10.1834 ± 0.0005 Å
• c: 11.8525 ± 0.0006 Å
• α: 90°
• β: 102.1 ± 0.002°
• γ: 90°
• Cell volume: 1304.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No