Information card for entry 2237324

Structure parameters

• Chemical name: 1-Benzyl-3-hydroxy-3-(2-imino-3-methyl-5-oxoimidazolidin-4-yl)- 2,3-dihydro-1<i>H</i>-indol-2-one
• Formula: C19 H18 N4 O3
• Calculated formula: C19 H18 N4 O3
• SMILES: O=C1N=C(N([C@@H]1[C@@]1(O)C(=O)N(c2c1cccc2)Cc1ccccc1)C)N.O=C1N=C(N([C@H]1[C@]1(O)C(=O)N(c2c1cccc2)Cc1ccccc1)C)N
• Title of publication: <i>rac</i>-<i>N</i>-Benzylisatincreatinine (unknown solvate)
• 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: o290 - o291
• a: 13.4466 ± 0.0002 Å
• b: 10.6921 ± 0.0002 Å
• c: 27.2057 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3911.43 ± 0.12 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes