Information card for entry 4035689

Structure parameters

• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: N1(C(=O)C(NC1=O)(C)C)C(=O)c1ccccc1
• Title of publication: Twisted N-Acyl-hydantoins: Rotationally Inverted Urea-Imides of Relevance in N-C(O) Cross-coupling.
• Authors of publication: Szostak, Roman; Liu, Chengwei; Lalancette, Roger; Szostak, Michal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14676 - 14682
• a: 9.7701 ± 0.0019 Å
• b: 5.8703 ± 0.0011 Å
• c: 20.14 ± 0.004 Å
• α: 90°
• β: 100.672 ± 0.005°
• γ: 90°
• Cell volume: 1135.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No