Information card for entry 1546005

Structure parameters

• Formula: C15 H23 N O4
• Calculated formula: C15 H23 N O4
• SMILES: C(=O)(N1C=C[C@@H]2[C@H]1[C@H]2C(=O)OC(C)(C)C)OC(C)(C)C
• Title of publication: Enantioselective Three-Step Synthesis of Homo-β-proline: A Donor-Acceptor Cyclopropane as Key Intermediate.
• Authors of publication: Pilsl, Ludwig K. A.; Ertl, Thomas; Reiser, Oliver
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2754 - 2757
• a: 9.4639 ± 0.0003 Å
• b: 6.1799 ± 0.0002 Å
• c: 13.1692 ± 0.0005 Å
• α: 90°
• β: 90.131 ± 0.004°
• γ: 90°
• Cell volume: 770.21 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0601
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No