Information card for entry 7225751

Structure parameters

• Chemical name: (4aR,6aS,6bR,9aR,10aR,10bS)-4a,8,8-trimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo[4',5':4,5]furo[3,2-c] isochromen-5(6aH)-one
• Formula: C15 H20 O5
• Calculated formula: C15 H20 O5
• SMILES: O1C(=O)[C@@]2(CCC=C[C@@H]2[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]12)(C)C)C
• Title of publication: Thermal and Lewis acid Promoted Intramolecular Diels-Alder Reaction of Furanose Tethered 1,3,9-Decatriene Systems: A Synthetic and Computational Investigation
• Authors of publication: Kalmode, Hanuman; Maity, Dilip Kumar; Bhate, Prakash
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.0114 ± 0.0004 Å
• b: 8.539 ± 0.0005 Å
• c: 23.66 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.53 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No