Information card for entry 2229665

Structure parameters

• Chemical name: 1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1H-indol-3-yl)-1<i>H</i>- pyrrole-2,5-dione
• Formula: C16 H17 N3 O4
• Calculated formula: C16 H17 N3 O4
• SMILES: O=C1N(C(=O)C(=C1NCCO)c1c[nH]c2c1cccc2)CCO
• Title of publication: 1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1<i>H</i>-indol-3-yl)-1<i>H</i>-pyrrole-2,5-dione
• Authors of publication: Xie, Zhi-Xiong; Zhao, Sheng-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o854
• a: 13.0276 ± 0.001 Å
• b: 14.815 ± 0.0011 Å
• c: 17.8893 ± 0.0014 Å
• α: 90.012 ± 0.001°
• β: 110.295 ± 0.002°
• γ: 102.187 ± 0.002°
• Cell volume: 3155.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.092
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes