Information card for entry 2232648

Structure parameters

• Chemical name: 2-[(1<i>RS</i>,3<i>RS</i>,3a<i>RS</i>,6a<i>SR</i>)-5-Benzyl-4,6-dioxo-3- phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrol-1-yl]acetamide
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: N1(C(=O)[C@H]2[C@@H](N[C@@H]([C@H]2C1=O)CC(=O)N)c1ccccc1)Cc1ccccc1.N1(C(=O)[C@@H]2[C@H](N[C@H]([C@@H]2C1=O)CC(=O)N)c1ccccc1)Cc1ccccc1
• Title of publication: 2-[(1<i>RS</i>,3<i>RS</i>,3a<i>RS</i>,6a<i>SR</i>)-5-Benzyl-4,6-dioxo-3-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrol-1-yl]acetamide
• Authors of publication: Kudryavtsev, Konstantin V.; Churakov, Andrei V.; Dogan, Ozdemir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3186
• a: 9.101 ± 0.005 Å
• b: 9.27 ± 0.005 Å
• c: 12.945 ± 0.005 Å
• α: 103.73 ± 0.04°
• β: 92.3 ± 0.04°
• γ: 113.94 ± 0.04°
• Cell volume: 958.1 ± 0.9 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: 0.0745
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes