Information card for entry 4514942

Structure parameters

• Formula: C25 H26 Cl2 N2 O6
• Calculated formula: C25 H26 Cl2 N2 O6
• SMILES: [C@@]1(C(=O)c2c(cc(cc2)Cl)N1C(=O)C)(C(=O)OCC)[C@@H](c1cccc(c1)Cl)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: 11.4475 ± 0.0006 Å
• b: 12.6239 ± 0.0007 Å
• c: 17.9127 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2588.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No