Information card for entry 4037905

Structure parameters

• Chemical name: (S)-4-methoxy-N-(3-methyl-2,5-dioxopiperazin-1-yl)benzamide
• Formula: C13 H17 N3 O5
• Calculated formula: C13 H17 N3 O5
• SMILES: O=C(NN1C(=O)[C@@H](NC(=O)C1)C)c1ccc(OC)cc1.O
• 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: 5.8031 ± 0.0006 Å
• b: 11.3443 ± 0.0009 Å
• c: 22.168 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1459.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No