Information card for entry 2233141

Structure parameters

• Chemical name: 4-[(Hydroxy)(4-methylphenyl)methylidene]isochroman-1,3-dione
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: O1C(=O)c2c(/C(=C(O)\c3ccc(cc3)C)C1=O)cccc2
• Title of publication: 4-[(Hydroxy)(4-methylphenyl)methylidene]isochroman-1,3-dione
• Authors of publication: Abou, Akoun; Djandé, Abdoulaye; Saba, Adama; Chiavassa, Thierry; Kakou-Yao, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o3
• a: 15.6767 ± 0.0006 Å
• b: 5.9655 ± 0.0002 Å
• c: 14.4589 ± 0.0004 Å
• α: 90°
• β: 102.961 ± 0.001°
• γ: 90°
• Cell volume: 1317.74 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes