Information card for entry 7152526

Structure parameters

• Chemical name: (1R*,4aS*,10aS*)-1-(3,4-dimethoxyphenyl)-1,3,4,4a,10,10a-hexahydropyrano [4,3-b]chromene
• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: C1C[C@H]2[C@H](Cc3c(cccc3)O2)[C@H](c2ccc(c(c2)OC)OC)O1.C1C[C@@H]2[C@@H](Cc3c(cccc3)O2)[C@@H](c2ccc(c(c2)OC)OC)O1
• Title of publication: The stereoselective synthesis of cis-/trans-fused hexahydropyrano[4,3-b]chromenes via Prins cyclization trapping by a tethered nucleophile.
• Authors of publication: Subba Reddy, B. V.; Jalal, Sayed; Borkar, Prashant; Yadav, J. S.; Reddy, P. P.; Kunwar, A. C.; Sridhar, B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 32
• Pages of publication: 6562 - 6568
• a: 12.8286 ± 0.0007 Å
• b: 12.1802 ± 0.0007 Å
• c: 11.4263 ± 0.0006 Å
• α: 90°
• β: 111.313 ± 0.001°
• γ: 90°
• Cell volume: 1663.31 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No