Information card for entry 7225752

Structure parameters

• Chemical name: (3S,3aS,6aR,8aR,8bR,11aR,12aR)-3,10,10-trimethyl-3a,4,5,6,8b,11a-hexahydro-3H indeno[4'',3a'':3',4']furo[2',3':4,5]furo[2,3-d][1,3]dioxol-7(8aH)-one
• Formula: C17 H22 O5
• Calculated formula: C17 H22 O5
• SMILES: O1[C@H]2O[C@@]34[C@@]5([C@H]([C@H](C=C3)C)CCC5)C(=O)O[C@@H]4[C@H]2OC1(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: 8.3984 ± 0.0008 Å
• b: 43.043 ± 0.004 Å
• c: 9.1804 ± 0.0009 Å
• α: 90°
• β: 104.838 ± 0.002°
• γ: 90°
• Cell volume: 3208 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No