Information card for entry 2202974

Structure parameters

• Chemical name: 8-Methoxy-4-(4-methoxyphenyl)isochroman-3-ol
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O1[C@H](O)[C@H](c2c(C1)c(OC)ccc2)c1ccc(OC)cc1
• Title of publication: 8-Methoxy-4-(4-methoxyphenyl)isochroman-3-ol
• Authors of publication: Palusiak, Marcin; Grabowski, Sławomir J.; Epsztajn, Jan; Kowalska, Justyna A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o2000 - o2002
• a: 10.533 ± 0.0018 Å
• b: 5.145 ± 0.003 Å
• c: 13.607 ± 0.003 Å
• α: 90°
• β: 106.018 ± 0.015°
• γ: 90°
• Cell volume: 708.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes