Information card for entry 1507825

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: O=C1O[C@]23C(=C1)[C@@H]1[C@@H](ON4[C@@H]1CC[C@@H]34)[C@H](O)C2
• Title of publication: Virosaines A and B, two new birdcage-shaped Securinega alkaloids with an unprecedented skeleton from Flueggea virosa.
• Authors of publication: Zhao, Bing-Xin; Wang, Ying; Zhang, Dong-Mei; Huang, Xiao-Jun; Bai, Liang-Liang; Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu; Wang, Yi-Tao; Zhang, Qing-Wen; Ye, Wen-Cai
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3096 - 3099
• a: 10.1645 ± 0.0004 Å
• b: 8.605 ± 0.0003 Å
• c: 11.9296 ± 0.0005 Å
• α: 90°
• β: 96.541 ± 0.004°
• γ: 90°
• Cell volume: 1036.64 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No