Information card for entry 1559764

Structure parameters

• Formula: C16 H19 N3 O
• Calculated formula: C16 H19 N3 O
• SMILES: O=C1N2C3(C(N1CCCCc1c3cccc1)=N)CCC2
• Title of publication: Hydantoin-bridged medium ring scaffolds by migratory insertion of urea-tethered nitrile anions into aromatic C-N bonds.
• Authors of publication: Millward, Makenzie J.; Ellis, Emily; Ward, John W.; Clayden, Jonathan
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2091 - 2096
• a: 6.9675 ± 0.0012 Å
• b: 8.6877 ± 0.0014 Å
• c: 12.0676 ± 0.0019 Å
• α: 87.02 ± 0.011°
• β: 74.121 ± 0.011°
• γ: 77.399 ± 0.012°
• Cell volume: 685.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No