Information card for entry 4123793

Structure parameters

• Formula: C14 H19 N O5
• Calculated formula: C14 H19 N O5
• SMILES: O(C(C)(C)C)C(=O)N1[C@]2(C#CC)[C@@H](COC[C@H]2O)C1=O.O(C(C)(C)C)C(=O)N1[C@@]2(C#CC)[C@H](COC[C@@H]2O)C1=O
• Title of publication: Total Synthesis of Gelsemoxonine through a Spirocyclopropane Isoxazolidine Ring Contraction.
• Authors of publication: Diethelm, Stefan; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 6084 - 6096
• a: 9.1457 ± 0.0007 Å
• b: 9.4389 ± 0.0009 Å
• c: 9.693 ± 0.0008 Å
• α: 99.622 ± 0.003°
• β: 116.183 ± 0.003°
• γ: 97.613 ± 0.003°
• Cell volume: 719.94 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No