Information card for entry 1518648

Structure parameters

• Formula: C22 H28 N2 O7
• Calculated formula: C22 H28 N2 O7
• SMILES: N1([C@H](C(C)C)COC1=O)C(=O)[C@@H]([C@@H](O)C)[C@@H](N1C(=O)c2ccccc2C1=O)[C@@H](C)CO
• Title of publication: Completely Stereocontrolled Aldol Reaction of Chiral β-Amino Acids.
• Authors of publication: Gazvoda, Martin; Höferl-Prantz, Kathrin; Barth, Roland; Felzmann, Wolfgang; Pevec, Andrej; Košmrlj, Janez
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 512 - 515
• a: 11.0538 ± 0.0002 Å
• b: 12.5835 ± 0.0002 Å
• c: 15.8359 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.7 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No