Information card for entry 4036972

Structure parameters

• Common name: eag219.1
• Formula: C20 H27 N O4
• Calculated formula: C20 H27 N O4
• SMILES: [C@@]12(CCC[C@H]1[C@@H]([C@@H](c1ccccc1)N2)C(=O)OC(C)(C)C)C(=O)OC.[C@]12(CCC[C@@H]1[C@H]([C@H](c1ccccc1)N2)C(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Catalytic Asymmetric Synthesis of Bicycloprolines by a 1,3-Dipolar Cycloaddition/Intramolecular Alkylation Strategy.
• Authors of publication: Arpa, Enrique M.; González-Esguevillas, María; Pascual-Escudero, Ana; Adrio, Javier; Carretero, Juan C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6128 - 6135
• a: 30.1898 ± 0.0004 Å
• b: 6.3221 ± 0.0001 Å
• c: 21.9555 ± 0.0003 Å
• α: 90°
• β: 115.323 ± 0.001°
• γ: 90°
• Cell volume: 3787.83 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No