Information card for entry 7108857

Structure parameters

• Formula: C24 H28 N2 O5
• Calculated formula: C24 H28 N2 O5
• SMILES: N1(C(=C\c2ncccc2)\C[C@@H](CCC(=O)OC)[C@H]1C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Stereoselective access to heteroarylmethylene-substituted pyrrolidines: fully organocatalytic Mannich-hydroamination reactions
• Authors of publication: Alexandre Jean; Jerome Blanchet; Jacques Rouden; Jacques Maddaluno; Michael De Paolis
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1651 - 1653
• a: 6.7414 ± 0.0002 Å
• b: 8.5308 ± 0.0002 Å
• c: 20.28 ± 0.0004 Å
• α: 90°
• β: 94.853 ± 0.001°
• γ: 90°
• Cell volume: 1162.11 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No