Information card for entry 1554520

Structure parameters

• Common name: (1R,4R)-4-benzyl-1-((S)-sec-butyl)-1-methoxy-1,2-dihydro-6H-pyrazino[2,1-b]quinazoline-3,6(4H)-dione
• Chemical name: Brevianamide Y
• Formula: C23 H25 N3 O3
• Calculated formula: C23 H25 N3 O3
• SMILES: C1(=O)N[C@@](c2nc3ccccc3c(=O)n2[C@@H]1Cc1ccccc1)(OC)[C@H](CC)C
• Title of publication: Structurally diverse diketopiperazine alkaloids from the marine-derived fungus Aspergillus versicolor SCSIO 41016
• Authors of publication: Luo, Xiaowei; Chen, Chunmei; Tao, Huaming; Lin, Xiuping; Yang, Bin; Zhou, Xuefeng; Liu, Yonghong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 736
• a: 11.8106 ± 0.0004 Å
• b: 12.5767 ± 0.0004 Å
• c: 26.9924 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4009.4 ± 0.2 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.063
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No