Information card for entry 2202047

Structure parameters

• Chemical name: 5-methoxy-4-(4-methoxyphenyl)isochroman-3-ol
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O(c1c2[C@@H](c3ccc(OC)cc3)[C@@H](OCc2ccc1)O)C.O(c1c2[C@H](c3ccc(OC)cc3)[C@H](OCc2ccc1)O)C
• Title of publication: 5-Methoxy-4-(4-methoxyphenyl)isochroman-3-ol
• Authors of publication: Palusiak, Marcin; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka; Epsztajn, Jan; Bieniek, Adam; Kowalska, Justyna A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o11 - o13
• a: 5.881 ± 0.002 Å
• b: 8.182 ± 0.002 Å
• c: 15.983 ± 0.003 Å
• α: 78.03 ± 0.02°
• β: 89.28 ± 0.02°
• γ: 72.49 ± 0.02°
• Cell volume: 716.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes