Information card for entry 4514943

Structure parameters

• Formula: C24 H25 N3 O8
• Calculated formula: C24 H25 N3 O8
• SMILES: [C@]1(C(=O)c2c(cccc2)N1C(=O)C)(C(=O)OC)[C@H](c1ccc(cc1)N(=O)=O)NC(=O)OC(C)(C)C.[C@@]1(C(=O)c2c(cccc2)N1C(=O)C)(C(=O)OC)[C@@H](c1ccc(cc1)N(=O)=O)NC(=O)OC(C)(C)C
• Title of publication: Organocatalytic Enantioselective Mannich Reaction: Direct Access to Chiral β-Amino Esters.
• Authors of publication: Ravi Kumar, G.; Ramesh, Boora; Yarlagadda, Suresh; Sridhar, Balasubramanian; Reddy, B. V. Subba
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 2168 - 2177
• a: 13.1762 ± 0.0002 Å
• b: 17.925 ± 0.0002 Å
• c: 20.5378 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4850.69 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No