Information card for entry 2201151

Structure parameters

• Chemical name: (3S,4R)-4-(2,5-Dimethoxyphenyl)-8-methoxyisochroman-3-ol
• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: O1[C@H](O)[C@H](c2c(c(OC)ccc2)C1)c1c(OC)ccc(OC)c1
• Title of publication: (3<i>S</i>,4<i>R</i>)-4-(2,5-Dimethoxyphenyl)-8-methoxyisochroman-3-ol
• Authors of publication: Palusiak, Marcin; Małecka, Magdalena; Grabowski, Sławomir J.; Epsztajn, Jan; Bieniek, Adam; Kowalska, Justyna A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o620 - o622
• a: 11.92 ± 0.001 Å
• b: 18.114 ± 0.002 Å
• c: 7.383 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes