Information card for entry 1555038

Structure parameters

• Formula: C9 H13 N5 O4
• Calculated formula: C9 H13 N5 O4
• SMILES: O=C1N(NC2(N(C(=O)N(C2=O)C)C)C(=O)N1C)C
• Title of publication: A unique spiro-β-triazinedione-γ-hydantoin type alkaloid with antiviral activity against tobacco mosaic virus from Streptomyces gamaensis
• Authors of publication: Guo, Xiaowei; Wang, Jidong; Su, Can; Liu, Chongxi; Ma, Xiao-Yan; Yu, Zhiyin; Li, Jiansong; Wang, Xiangjing; Xiang, Wensheng; Huang, Sheng-Xiong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3215
• a: 8.3117 ± 0.0002 Å
• b: 17.2043 ± 0.0004 Å
• c: 8.3018 ± 0.0002 Å
• α: 90°
• β: 103.231 ± 0.001°
• γ: 90°
• Cell volume: 1155.62 ± 0.05 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.674
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No