Information card for entry 1553899

Structure parameters

• Chemical name: (2R,4S,5R)-3-(Hydroxymethyl)-8,8-dimethyl-2-(thiophen-2-yl)-7-oxa-1-azaspiro[4.4]nonan-6-one
• Formula: C14 H19 N O3 S
• Calculated formula: C14 H19 N O3 S
• SMILES: C1(=O)[C@]2(C[C@H]([C@@H](c3sccc3)N2)CO)CC(C)(C)O1
• Title of publication: Highly diastereoselective C → N acyl rearrangement in polysubstituted pyrrolidine 2,2-dicarboxylates. Stereocontrolled synthesis of densely functionalized prolines
• Authors of publication: Reboredo, Silvia; García-Marijuan, Ainara; Uria, Uxue; Reyes, Efraím; Carrillo, Luisa; Ugarriza, Iratxe; Vicario, Jose L.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 933
• a: 5.36821 ± 0.00006 Å
• b: 11.71337 ± 0.00015 Å
• c: 21.6232 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.66 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No