Information card for entry 4026219

Structure parameters

• Formula: C15 H16 N O4
• Calculated formula: C15 H16 N O4
• SMILES: [C@@]12(C[C@H]3C(=O)C=C[C@@]45[C@H](CCN5C(=O)CC[C@]34C1)O2)O
• Title of publication: An IMDAF Cycloaddition Approach toward the Synthesis of the Lycopodium Alkaloid (\±)-Fawcettidine
• Authors of publication: Jutatip Boonsompat; Albert Padwa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2753 - 2761
• a: 15.1192 ± 0.0007 Å
• b: 8.3556 ± 0.0003 Å
• c: 9.8683 ± 0.0003 Å
• α: 90°
• β: 90.894 ± 0.003°
• γ: 90°
• Cell volume: 1246.51 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No