Information card for entry 7225748

Structure parameters

• Chemical name: (4aS,6aS,6bR,9aR,10aR,10bR)-8,8-Dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5] furo[3,2-c]isochromen-5(6aH)-one
• Formula: C14 H18 O5
• Calculated formula: C14 H18 O5
• SMILES: O=C1O[C@H]2[C@H](O[C@@H]3OC(O[C@H]23)(C)C)[C@@H]2C=CCC[C@H]12
• 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: 6.7984 ± 0.0009 Å
• b: 9.8986 ± 0.0014 Å
• c: 18.713 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.3 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No