Information card for entry 7101476

Structure parameters

• Formula: C13 H15 N O7
• Calculated formula: C13 H15 N O7
• SMILES: O1C(O[C@@H]2C(=O)[C@H]1[C@@H]([C@H]([C@@H]2O)N(=O)=O)c1ccco1)(C)C.O1C(O[C@H]2C(=O)[C@@H]1[C@H]([C@@H]([C@H]2O)N(=O)=O)c1ccco1)(C)C
• Title of publication: Annulation of β-aryl-α-nitro-α,β-enals and 2,2-dimethyl-1,3-dioxan-5-one: a one-step assembly of nitrocyclitols. Application to a short practical synthesis of (±)-7-deoxy-2-epi-pancratistatin tetraacetate
• Authors of publication: Juan Carlos Ortiz; Lidia Ozores; Fernando Cagide-Fagín; Ricardo Alonso
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 40
• a: 18.3 ± 0.004 Å
• b: 6.1987 ± 0.0018 Å
• c: 12.443 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No