Information card for entry 1546650

Structure parameters

• Chemical name: 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1<i>H</i>-isochromen-1-one
• Formula: C23 H18 O5
• Calculated formula: C23 H18 O5
• SMILES: c1(cccc2c(c(c3ccc(cc3)OC)oc(=O)c12)c1ccc(cc1)OC)O
• Title of publication: 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1<i>H</i>-isochromen-1-one
• Authors of publication: Mayakrishnan, Sivakalai; Arun, Y.; Maheswari, Narayanan Uma
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170535
• a: 5.8882 ± 0.0007 Å
• b: 16.418 ± 0.003 Å
• c: 18.894 ± 0.003 Å
• α: 90°
• β: 95.016 ± 0.005°
• γ: 90°
• Cell volume: 1819.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes