Information card for entry 1553510

Structure parameters

• Chemical name: (4aS,7R,8S,8aR)-8-(tert-butoxy)hexahydro-1,7-methanopyrano [4,3-b]pyridin-4(7H)-one
• Formula: C13 H21 N O3
• Calculated formula: C13 H21 N O3
• SMILES: N12[C@H]3[C@@H](OC(C)(C)C)[C@H](OC[C@H]3C(=O)CC2)C1
• 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: 6.078 ± 0.0002 Å
• b: 10.204 ± 0.0003 Å
• c: 19.957 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1237.73 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No