Information card for entry 1553511

Structure parameters

• Chemical name: (3R,4S,4aR,8aS,11R,12S,12aR,16aS)-4,12-di-tert-butoxydodecahydro-3,5:11,13- dimethanodipyrano[4,3-b:4',3'-h][1,7]diazacyclododecine-8,16(3H,11H)-dione
• Formula: C26 H42 N2 O6
• Calculated formula: C26 H42 N2 O6
• SMILES: N12[C@H]3[C@@H](OC(C)(C)C)[C@H](OC[C@H]3C(=O)CCN3[C@H]4[C@@H](OC(C)(C)C)[C@H](OC[C@H]4C(=O)CC2)C3)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: 7.252 ± 0.001 Å
• b: 25.57 ± 0.001 Å
• c: 14.465 ± 0.001 Å
• α: 90°
• β: 100.17 ± 0.002°
• γ: 90°
• Cell volume: 2640.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No