Information card for entry 2015620

Structure parameters

• Chemical name: trans-1-(3,4-dimethoxyphenyl)-3-(3-methoxy-2-methoxymethoxyphenyl)-2,3- epoxy-1-propanone
• Formula: C20 H22 O7
• Calculated formula: C20 H22 O7
• SMILES: O(c1c(OC)cc(cc1)C(=O)[C@@H]1O[C@H]1c1cccc(OC)c1OCOC)C.O(c1c(OC)cc(cc1)C(=O)[C@H]1O[C@@H]1c1cccc(OC)c1OCOC)C
• Title of publication: Chalcone epoxide intermediates in the syntheses of lignin-related phenylcoumarans
• Authors of publication: Langer, Vratislav; Li, Shiming; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o625 - o627
• a: 12.7503 ± 0.001 Å
• b: 9.4201 ± 0.0007 Å
• c: 15.4409 ± 0.0012 Å
• α: 90°
• β: 94.706 ± 0.002°
• γ: 90°
• Cell volume: 1848.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes