Information card for entry 4031997

Structure parameters

• Formula: C28 H40 N2 O5
• Calculated formula: C28 H40 N2 O5
• SMILES: O([C@@H]1C[C@@H](CC[C@H]1C(C)C)C)[C@@H]1OC[C@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccccc3)[C@H]2C1=O.C(#N)C
• Title of publication: Synthesis of Enantiomeric Polyhydroxyalkylpyrrolidines from 1,3-Dipolar Cycloadducts. Evaluation as Inhibitors of a β-Galactofuranosidase.
• Authors of publication: Oliveira Udry, Guillermo A.; Repetto, Evangelina; Vega, Daniel R.; Varela, Oscar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4179 - 4189
• a: 33.3 ± 0.1 Å
• b: 5.412 ± 0.005 Å
• c: 15 ± 0.03 Å
• α: 90°
• β: 91.1 ± 0.5°
• γ: 90°
• Cell volume: 2703 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No