Information card for entry 2208845

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-6,7-dimethoxyisochroman
• Formula: C17 H17 Cl O3
• Calculated formula: C17 H17 Cl O3
• SMILES: Clc1ccc(cc1)C1OCCc2c1cc(OC)c(OC)c2
• Title of publication: 1-(4-Chlorophenyl)-6,7-dimethoxyisochroman
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1819 - o1821
• a: 16.877 ± 0.001 Å
• b: 5.3142 ± 0.0003 Å
• c: 16.3985 ± 0.0009 Å
• α: 90°
• β: 96.964 ± 0.001°
• γ: 90°
• Cell volume: 1459.89 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes