Information card for entry 1553507

Structure parameters

• Chemical name: ((3'S,3a'R,4'R,5'R)-4',5'-di-tert-butoxytetrahydro-3'H-spiro[cyclopropane-1,2'-pyrrolo[1,2-b]isoxazol]-3'-yl)methanol
• Formula: C17 H31 N O4
• Calculated formula: C17 H31 N O4
• SMILES: N12OC3([C@@H]([C@@H]1[C@@H](OC(C)(C)C)[C@H](OC(C)(C)C)C2)CO)CC3
• Title of publication: Configuration-guided reactions: the case of highly decorated spiro[cyclopropane-1,2′(3′H)-pyrrolo[1,2-b]isoxazole] derivatives en route to polyhydroxyindolizidines
• Authors of publication: Cordero, F. M.; Vurchio, C.; Faggi, C.; Brandi, A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1651
• a: 17.643 ± 0.001 Å
• b: 16.144 ± 0.001 Å
• c: 6.601 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1880.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No