Information card for entry 4037906

Structure parameters

• Chemical name: N-(4-isobutyl-2,5-dioxopiperazin-1-yl)benzamide
• Formula: C15 H19 N3 O3
• Calculated formula: C15 H19 N3 O3
• SMILES: O=C1N(CC(=O)N(NC(=O)c2ccccc2)C1)CC(C)C
• Title of publication: Solid-phase Synthesis of Hybrid 2,5-Diketopiperazines Using Acylhydrazide, Carbazate, Semicarbazide, Amino Acid and Primary Amine Submonomers.
• Authors of publication: Rahim, Abdur; Sahariah, Biswajit; Baruah, Kalpita; Deka, Jugal Kishore Rai; Sarma, Bani Kanta
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.9113 ± 0.0004 Å
• b: 8.836 ± 0.0005 Å
• c: 30.1022 ± 0.0019 Å
• α: 90°
• β: 91.803 ± 0.002°
• γ: 90°
• Cell volume: 1571.53 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.1427
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No