Information card for entry 7120203

Structure parameters

• Formula: C20 H24 O4
• Calculated formula: C20 H24 O4
• SMILES: O1C2(OC(=O)C(=C2C)c2ccc(OC)cc2)CC2(C1)CCCCC2
• Title of publication: Lewis acid catalyzed cascade annulation of alkynols with α-ketoesters: A facile access to γ-spiroketal-γ-lactones
• Authors of publication: Kontham, Ravindar; Kambale, Digambar Abasaheb; Thorat, Sagar Sudam; Pratapure, Madhukar Shivaji; Gonnade, Rajesh G.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.3783 ± 0.0011 Å
• b: 8.2958 ± 0.0012 Å
• c: 14.771 ± 0.002 Å
• α: 80.166 ± 0.007°
• β: 82.665 ± 0.008°
• γ: 70.592 ± 0.007°
• Cell volume: 837.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No