Information card for entry 7153948

Structure parameters

• Chemical name: (1R,4aS,8S,8aS)-1-(2-bromophenyl)-8-phenyl-octahydropyrano[3,4-c]pyran
• Formula: C20 H21 Br O2
• Calculated formula: C20 H21 Br O2
• SMILES: Brc1c([C@@H]2[C@@H]3[C@@H](CCO2)CCO[C@H]3c2ccccc2)cccc1.Brc1c([C@H]2[C@H]3[C@H](CCO2)CCO[C@@H]3c2ccccc2)cccc1
• Title of publication: Acetal-initiated Prins bicyclization for the synthesis of hexahydrofuro-[3,4-c]furan lignans and octahydropyrano[3,4-c]pyran derivatives.
• Authors of publication: Subba Reddy, B. V.; Ramana Reddy, M.; Sridhar, B.; Singarapu, Kiran Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4754 - 4762
• a: 11.211 ± 0.0012 Å
• b: 16.7616 ± 0.0018 Å
• c: 18.3398 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3446.3 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No