Information card for entry 4021572

Structure parameters

• Chemical name: Methyl (2aS,7S,7aR,7bR)-7-tert-Butoxy-2a-chlorohexahydro cyclobuta[d]pyrrolo[1,2-b]isoxazole-7b-(1H)-carboxylate
• Formula: C14 H22 Cl N O4
• Calculated formula: C14 H22 Cl N O4
• SMILES: N12O[C@]3(Cl)CC[C@@]3([C@@H]1[C@@H](OC(C)(C)C)CC2)C(=O)OC
• Title of publication: Synthesis of Enantiopure Indolizinones by Cascade Ring Enlargements of 4'-Chlorospiro[cyclopropane-1,5'-isoxazolidines]
• Authors of publication: Julia Revuelta; Stefano Cicchi; Cristina Faggi; Sergei I. Kozhushkov; Armin de Meijere; Alberto Brandi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2417 - 2423
• a: 7.949 ± 0.001 Å
• b: 10.221 ± 0.002 Å
• c: 19.48 ± 0.002 Å
• α: 90 ± 0.01°
• β: 90 ± 0.009°
• γ: 90 ± 0.01°
• Cell volume: 1582.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0939
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No