Information card for entry 2210055

Structure parameters

• Chemical name: 3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1- ylamino)benzyl]phenylamino}isobenzofuran-1(3H)-one dimethylformamide solvate
• Formula: C32 H29 N3 O5
• Calculated formula: C32 H29 N3 O5
• SMILES: C1(=O)c2ccccc2[C@@H](Nc2ccc(cc2)Cc2ccc(cc2)N[C@H]2c3c(C(=O)O2)cccc3)O1.C(=O)N(C)C
• Title of publication: 3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-ylamino)benzyl]phenylamino}isobenzofuran-1(3<i>H</i>)-one dimethylformamide solvate
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4142 - o4144
• a: 8.0267 ± 0.0007 Å
• b: 12.6709 ± 0.0011 Å
• c: 14.6529 ± 0.0013 Å
• α: 98.911 ± 0.007°
• β: 100.893 ± 0.007°
• γ: 104.746 ± 0.006°
• Cell volume: 1382.5 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes