Information card for entry 1546439

Structure parameters

• Formula: C20 H20 N2 O7
• Calculated formula: C20 H20 N2 O7
• SMILES: [C@]12([C@@H](CCN3C=C([C@@H](CC1)[C@@H]23)C(=O)OC)OC(=O)c1ccc(cc1)N(=O)=O)C=O
• Title of publication: Short Approach toward the Nonracemic A,B,E Tricyclic Core of Calyciphylline B-Type Alkaloids.
• Authors of publication: Boissarie, Patrick; Bélanger, Guillaume
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 11.1034 ± 0.0008 Å
• b: 6.1744 ± 0.0004 Å
• c: 14.0512 ± 0.001 Å
• α: 90°
• β: 96.477 ± 0.003°
• γ: 90°
• Cell volume: 957.16 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No