Information card for entry 2211702

Structure parameters

• Chemical name: [2-Methyl-4-(3-oxo-1,3-dihydroisobenzofuran-1-ylamino)phenyl]isobenzofuran- 1(3H)-one
• Formula: C23 H17 N O4
• Calculated formula: C23 H17 N O4
• SMILES: C1(=O)c2ccccc2[C@@H](Nc2cc(c(cc2)[C@@H]2c3ccccc3C(=O)O2)C)O1.C1(=O)c2ccccc2[C@H](Nc2cc(c(cc2)[C@H]2c3ccccc3C(=O)O2)C)O1
• Title of publication: [2-Methyl-4-(3-oxo-1,3-dihydroisobenzofuran-1-ylamino)phenyl]isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o22 - o24
• a: 5.1039 ± 0.0003 Å
• b: 6.1761 ± 0.0006 Å
• c: 28.5758 ± 0.0018 Å
• α: 90°
• β: 92.444 ± 0.005°
• γ: 90°
• Cell volume: 899.95 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes