Information card for entry 4025273

Structure parameters

• Formula: C25 H34 N2 O3
• Calculated formula: C25 H34 N2 O3
• SMILES: O=C(N[C@H](c1cccc2ccccc12)C)N[C@](CC)(C(=O)OC)CC1CCCCC1
• Title of publication: Enantioselective Synthesis of α-Quaternary Amino Acid Derivatives by Sequential Enzymatic Desymmetrization and Curtius Rearrangement of α,α-Disubstituted Malonate Diesters
• Authors of publication: Violeta Iosub; Anton R. Haberl; Jennifer Leung; Michael Tang; Kannan Vembaiyan; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1612 - 1619
• a: 11.5059 ± 0.0004 Å
• b: 18.5068 ± 0.0006 Å
• c: 22.2217 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4731.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No