Information card for entry 1505568

Structure parameters

• Common name: FROCJ01
• Formula: C13 H23 Br N O4
• Calculated formula: C13 H23 Br N O4
• SMILES: O([C@@H]1[C@H]2[NH+]([C@H]([C@H](O)C(=O)OCC)C1)CCCC2)C.[Br-].O([C@H]1[C@@H]2[NH+]([C@@H]([C@@H](O)C(=O)OCC)C1)CCCC2)C.[Br-]
• Title of publication: Stereoselective synthesis of pyrrolidine derivatives via reduction of substituted pyrroles.
• Authors of publication: Jiang, Chao; Frontier, Alison J.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 4939 - 4942
• a: 8.2834 ± 0.0007 Å
• b: 8.7572 ± 0.0008 Å
• c: 11.1751 ± 0.0011 Å
• α: 68.344 ± 0.003°
• β: 78.448 ± 0.004°
• γ: 87.094 ± 0.004°
• Cell volume: 737.92 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No