Information card for entry 2219883

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)isochroman-1-one
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C1OC(Cc2c1cccc2)c1ccc(OC)cc1
• Title of publication: 3-(4-Methoxyphenyl)isochroman-1-one
• Authors of publication: Hussain, Muhammad Tahir; Tahir, M. Nawaz; Adnan, Ahmad; Hanif Ch, Asif; Rama, Nasim Hassan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2111
• a: 11.8933 ± 0.0007 Å
• b: 14.6874 ± 0.0009 Å
• c: 7.4521 ± 0.0004 Å
• α: 90°
• β: 101.04 ± 0.002°
• γ: 90°
• Cell volume: 1277.65 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes