Information card for entry 7129689

Structure parameters

• Formula: C18 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: c12ccccc1C(=O)CCCCCCC/C=C2/C(=O)OC
• Title of publication: Cascade Aryne Insertion/Vinylogous Aldol Reaction of Vinyl-substituted β-Keto/enol Carbonyls
• Authors of publication: Krishna Chaitanya, Nandikolla; Sambasiva Rao, Y. N.; Choutipalli, Venkata Surya Kumar; Mainkar, Prathama S.; Subramanian, Venkatesan; Chandrasekhar, Srivari
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.4785 ± 0.0004 Å
• b: 9.2084 ± 0.0004 Å
• c: 10.5687 ± 0.0005 Å
• α: 95.956 ± 0.002°
• β: 104.157 ± 0.002°
• γ: 100.451 ± 0.002°
• Cell volume: 777.25 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No