Information card for entry 1505294

Structure parameters

• Formula: C17 H19 N O6
• Calculated formula: C17 H19 N O6
• SMILES: N1(C(=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1Cc1ccccc1)C(=O)C
• Title of publication: Organocatalytic sequential alpha-amination-Horner-Wadsworth-Emmons olefination of aldehydes: enantioselective synthesis of gamma-amino-alpha,beta-unsaturated esters.
• Authors of publication: Kotkar, Shriram P.; Chavan, Vilas B.; Sudalai, Arumugam
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1001 - 1004
• a: 11.214 ± 0.005 Å
• b: 5.672 ± 0.002 Å
• c: 13.715 ± 0.006 Å
• α: 90°
• β: 105.745 ± 0.007°
• γ: 90°
• Cell volume: 839.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No