Information card for entry 2237334

Structure parameters

• Chemical name: 1-Benzyl-5-bromo-3-hydroxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)- 2,3-dihydro-1<i>H</i>-indol-2-one ethanol monosolvate
• Formula: C21 H23 Br N4 O4
• Calculated formula: C21 H23 Br N4 O4
• SMILES: Brc1ccc2N(C(=O)[C@](c2c1)(O)[C@@H]1C(=O)N=C(N)N1C)Cc1ccccc1.OCC.Brc1ccc2N(C(=O)[C@@](c2c1)(O)[C@H]1C(=O)N=C(N)N1C)Cc1ccccc1.OCC
• Title of publication: <i>rac</i>-5-Bromo-<i>N</i>-benzylisatincreatinine ethanol monosolvate
• Authors of publication: Penthala, Narsimha Reddy; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o288 - o289
• a: 7.8384 ± 0.0016 Å
• b: 24.553 ± 0.005 Å
• c: 10.936 ± 0.002 Å
• α: 90°
• β: 99.54 ± 0.03°
• γ: 90°
• Cell volume: 2075.6 ± 0.7 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes