Information card for entry 4034604

Structure parameters

• Formula: C18 H25 Cl N2 O4
• Calculated formula: C18 H25 Cl N2 O4
• SMILES: [C@H]1(C(C)(C)C)N(C(=O)[C@H](Cc2cc(c(cc2)OC)OC)N1C(=O)Cl)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: 8.8127 ± 0.0002 Å
• b: 12.4251 ± 0.0003 Å
• c: 16.7855 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.99 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0314
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No