Information card for entry 7129688

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: c12C[C@H](Cc1c(c(c1c2c(cc(c1)C)OC)C(=O)OC)C)C(=C)C
• 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: 6.549 ± 0.003 Å
• b: 12.882 ± 0.005 Å
• c: 10.906 ± 0.005 Å
• α: 90°
• β: 94.723 ± 0.012°
• γ: 90°
• Cell volume: 917 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No