Information card for entry 7120204

Structure parameters

• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O1C2(OC(=O)C(=C2)c2ccc(cc2)C)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: 6.4777 ± 0.0002 Å
• b: 8.9647 ± 0.0002 Å
• c: 13.3928 ± 0.0003 Å
• α: 93.616 ± 0.001°
• β: 92.612 ± 0.001°
• γ: 93.62 ± 0.002°
• Cell volume: 773.67 ± 0.03 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: 0.0577
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No