Information card for entry 2015619

Structure parameters

• Chemical name: (2R*,3S*)-1-(3,4-dimethoxyphenyl)-3-{3-methoxy-2-[(2R*)-tetrahydropyran- 2-yloxy]phenyl}-2,3-epoxy-1-propanone
• Formula: C23 H26 O7
• Calculated formula: C23 H26 O7
• SMILES: O(c1ccc(cc1OC)C(=O)[C@@H]1O[C@H]1c1cccc(OC)c1O[C@H]1OCCCC1)C.O(c1ccc(cc1OC)C(=O)[C@H]1O[C@@H]1c1cccc(OC)c1O[C@@H]1OCCCC1)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: 14.4281 ± 0.0005 Å
• b: 18.8386 ± 0.0007 Å
• c: 9.0887 ± 0.0003 Å
• α: 90°
• β: 125.285 ± 0.001°
• γ: 90°
• Cell volume: 2016.52 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes