Information card for entry 4034603

Structure parameters

• Formula: C16 H21 Cl N2 O2
• Calculated formula: C16 H21 Cl N2 O2
• SMILES: ClC(=O)N1[C@H](N(C(=O)[C@@H]1Cc1ccccc1)C)C(C)(C)C
• Title of publication: Amino Acid-Derived trans- N-Chloroformylimidazolidinones: Scalable, Stereoselective Synthesis, Structure, and Utility.
• Authors of publication: Amer, Mostafa Mahmoud; Abas, Hossay; Leonard, Daniel J.; Ward, John W.; Clayden, Jonathan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7199 - 7206
• a: 6.0244 ± 0.0002 Å
• b: 10.8597 ± 0.0004 Å
• c: 12.0848 ± 0.0004 Å
• α: 90°
• β: 90.221 ± 0.002°
• γ: 90°
• Cell volume: 790.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No