Information card for entry 2221439

Structure parameters

• Chemical name: 1-(2-Fluorophenyl)-6,7-dimethoxyisochroman
• Formula: C17 H17 F O3
• Calculated formula: C17 H17 F O3
• SMILES: O1CCc2cc(OC)c(OC)cc2C1c1c(F)cccc1
• Title of publication: 1-(2-Fluorophenyl)-6,7-dimethoxyisochroman
• Authors of publication: Saeed, Aamer; Simpson, Jim; Stanley, Roderick G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o867 - o868
• a: 15.73 ± 0.002 Å
• b: 5.2328 ± 0.0008 Å
• c: 16.477 ± 0.002 Å
• α: 90°
• β: 93.108 ± 0.008°
• γ: 90°
• Cell volume: 1354.3 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes