Information card for entry 7150062

Structure parameters

• Common name: 2-hydroxy-3,6,11-trimethyl-1,2,4a,13a-tetrahydro-5,12-dioxa- dibenzo(a,e)cyclo-nonan-13-one
• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: C1(=O)[C@@H]2[C@@H](C=C([C@H](C2)O)C)O[C@@H](c2c([C@H](C)O1)cccc2)C.C1(=O)[C@H]2[C@H](C=C([C@@H](C2)O)C)O[C@H](c2c([C@@H](C)O1)cccc2)C
• Title of publication: Ring fission of chiral cyclic acetals plus intramolecular [4 + 2] cycloaddition: a sequential access to medium-size lactones. Application to the synthesis of carbasugars.
• Authors of publication: Lemiègre, Loïc; Stevens, Richard L.; Combret, Jean-Claude; Maddaluno, Jacques
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 1308 - 1318
• a: 10.0036 ± 0.0007 Å
• b: 27.0011 ± 0.0018 Å
• c: 12.1811 ± 0.0008 Å
• α: 90°
• β: 95.159 ± 0.001°
• γ: 90°
• Cell volume: 3276.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No