Information card for entry 7120201

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: O1[C@@]2(OC(=O)[C@@](O)([C@H]2O)C)CC2(C1)CCCC2.O1[C@]2(OC(=O)[C@](O)([C@@H]2O)C)CC2(C1)CCCC2
• 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: 6.2841 ± 0.0015 Å
• b: 10.607 ± 0.004 Å
• c: 18.103 ± 0.004 Å
• α: 98.128 ± 0.006°
• β: 97.616 ± 0.005°
• γ: 96.18 ± 0.01°
• Cell volume: 1174.1 ± 0.6 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: 0.1002
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No