Information card for entry 4025386

Structure parameters

• Formula: C12 H21 N O3
• Calculated formula: C12 H21 N O3
• SMILES: [C@H]1(C[C@@H](CCC1)C(=O)OC)[C@@H](NC(=O)C)C
• Title of publication: Substrate-Controlled and Organocatalytic Asymmetric Synthesis of Carbocyclic Amino Acid Dipeptide Mimetics
• Authors of publication: Stephen Hanessian; Dilip K. Maji; Subramaniyan Govindan; Riccardo Matera; Marina Tintelnot-Blomley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2861 - 2876
• a: 4.8357 ± 0.0001 Å
• b: 31.1808 ± 0.0006 Å
• c: 8.5989 ± 0.0002 Å
• α: 90°
• β: 103.178 ± 0.001°
• γ: 90°
• Cell volume: 1262.41 ± 0.05 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: 0.1172
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No