Information card for entry 2200419

Structure parameters

• Common name: Pinoresinol
• Formula: C20 H22 O6
• Calculated formula: C20 H20.218 O6
• SMILES: COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O.COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O
• Title of publication: The racemate of pinoresinol
• Authors of publication: Stomberg, Rolf; Langer, Vratislav; Li, Shiming; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o692 - o694
• a: 8.0692 ± 0.0006 Å
• b: 18.5615 ± 0.0013 Å
• c: 12.1622 ± 0.0009 Å
• α: 90°
• β: 102.061 ± 0.001°
• γ: 90°
• Cell volume: 1781.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes