Information card for entry 2201462

Structure parameters

• Chemical name: Methyl [5-methoxy-4-(3-methoxyphenyl)isochroman-3-yl]acetate
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O1[C@H]([C@H](c2cccc(OC)c2)c2c(C1)cccc2OC)CC(=O)OC.O1[C@@H]([C@@H](c2cccc(OC)c2)c2c(C1)cccc2OC)CC(=O)OC
• Title of publication: Methyl [5-methoxy-4-(3-methoxyphenyl)isochroman-3-yl]acetate
• 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: 11
• Pages of publication: o1188 - o1189
• a: 8.057 ± 0.001 Å
• b: 11.145 ± 0.002 Å
• c: 11.408 ± 0.001 Å
• α: 68.918 ± 0.007°
• β: 71.859 ± 0.008°
• γ: 70.345 ± 0.009°
• Cell volume: 878.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes