Information card for entry 2224231

Structure parameters

• Chemical name: 3,3'-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>- pyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)dipropanoic acid <i>N</i>,<i>N</i>-dimethylformamide solvate
• Formula: C22 H26 N4 O10
• Calculated formula: C22 H26 N4 O10
• SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cc1c(c2)C(=O)N(C1=O)CCC(=O)O.O=CN(C)C.O=CN(C)C
• Title of publication: 3,3'-(1,3,5,7-Tetraoxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)dipropanoic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: Ling, Chun-Sheng; Wang, Xu; Liu, Yun; Wu, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2975
• a: 12.542 ± 0.008 Å
• b: 8.611 ± 0.006 Å
• c: 12.902 ± 0.009 Å
• α: 90°
• β: 118.774 ± 0.008°
• γ: 90°
• Cell volume: 1221.4 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes