Information card for entry 1553509

Structure parameters

• Chemical name: (3aS,6R,7S,7aR)-7-(tert-butoxy)tetrahydro-3aH-spiro [1,6-methanopyrano[4,3-c]isoxazole-3,1'-cyclopropane]
• Formula: C13 H21 N O3
• Calculated formula: C13 H21 N O3
• SMILES: N12OC3([C@H]4[C@@H]1[C@@H](OC(C)(C)C)[C@H](OC4)C2)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: 10.178 ± 0.001 Å
• b: 21.78 ± 0.001 Å
• c: 11.615 ± 0.001 Å
• α: 90°
• β: 90.547 ± 0.001°
• γ: 90°
• Cell volume: 2574.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No