Information card for entry 2242365

Structure parameters

• Chemical name: Triethylammonium 3-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl]-2-oxo-2<i>H</i>-chromen-4-olate
• Formula: C32 H33 N O8
• Calculated formula: C32 H33 N O8
• SMILES: O=c1oc2ccccc2c(O)c1C(c1c(=O)oc2ccccc2c1[O-])c1cc(OC)c(O)cc1.[NH+](CC)(CC)CC
• Title of publication: Crystal structure of the triethylammonium salt of 3-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl]-2-oxo-2<i>H</i>-chromen-4-olate
• Authors of publication: Ikram, Muhammad; Rehman, Sadia; Khan, Afzal; Schulzke, Carola
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 282 - 286
• a: 19.408 ± 0.004 Å
• b: 13.518 ± 0.003 Å
• c: 21.714 ± 0.004 Å
• α: 90°
• β: 100.16 ± 0.03°
• γ: 90°
• Cell volume: 5607 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes