Information card for entry 1543115

Structure parameters

• Formula: C8 H9 N O4
• Calculated formula: C8 H9 N O4
• SMILES: N12C[C@@H]3C(=O)OC[C@@H]3[C@H]2COC1=O.N12C[C@H]3C(=O)OC[C@H]3[C@@H]2COC1=O
• Title of publication: Synthesis of the BCD Tricyclic Core of Densanins A and B.
• Authors of publication: Shi, Shan; Shi, HongWei; Li, JianLong; Li, Fei; Chen, Lei; Zhang, Chao; Huang, ZhiYan; Zhao, Na; Li, Nan; Yang, Jun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1949 - 1951
• a: 8.814 ± 0.006 Å
• b: 10.352 ± 0.007 Å
• c: 8.529 ± 0.006 Å
• α: 90°
• β: 97.784 ± 0.01°
• γ: 90°
• Cell volume: 771 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0432
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No