Information card for entry 1502507

Structure parameters

• Formula: C16 H22 N2 O4
• Calculated formula: C16 H22 N2 O4
• SMILES: O1C[C@@H](N2[C@H](C1)C[C@@](O)([C@@H](N(=O)=O)C2)C)Cc1ccccc1
• Title of publication: Diastereoselective control of intramolecular aza-Michael reactions using achiral catalysts.
• Authors of publication: Zhong, Cheng; Wang, Yikai; Hung, Alvin W.; Schreiber, Stuart L.; Young, Damian W.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5556 - 5559
• a: 10.2144 ± 0.0008 Å
• b: 5.5884 ± 0.0004 Å
• c: 13.5096 ± 0.0011 Å
• α: 90°
• β: 98.294 ± 0.004°
• γ: 90°
• Cell volume: 763.09 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No