Information card for entry 2214733

Structure parameters

• Common name: 3-(3,4,5-Trimethoxyphenyl)isocoumarin
• Chemical name: 3-(3,4,5-trimethoxyphenyl)-1H-isochromen-1-one
• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: o1c(cc2ccccc2c1=O)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 3-(3,4,5-Trimethoxyphenyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Ghulam Qadeer; Nasim Hasan Rama; Muhammad Azaad Malik; Javeed Akhtar; Madeleine Helliwell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3447 - o3447
• a: 9.1496 ± 0.0011 Å
• b: 12.8426 ± 0.0015 Å
• c: 12.6835 ± 0.0014 Å
• α: 90°
• β: 100.592 ± 0.002°
• γ: 90°
• Cell volume: 1465 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes