Information card for entry 2223413

Structure parameters

• Chemical name: 3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-3-hydroxy-1- phenylindolin-2-one ethanol solvate
• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: O=C1N(c2c([C@]1(O)[C@H]1N(C(=NC1=O)N)C)cccc2)c1ccccc1.OCC.O=C1N(c2c([C@@]1(O)[C@@H]1N(C(=NC1=O)N)C)cccc2)c1ccccc1.OCC
• Title of publication: 3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-3-hydroxy-1-phenylindolin-2-one ethanol solvate
• Authors of publication: Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2439 - o2440
• a: 7.4912 ± 0.0001 Å
• b: 11.0018 ± 0.0002 Å
• c: 12.0835 ± 0.0002 Å
• α: 78.152 ± 0.001°
• β: 74.413 ± 0.001°
• γ: 74.09 ± 0.001°
• Cell volume: 913.15 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.038
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes