Information card for entry 1559758

Structure parameters

• Formula: C14 H19 N3 O2
• Calculated formula: C14 H19 N3 O2
• SMILES: O=C1N(C2(C(=N)N1CCCc1c2cccc1)C)C.O
• 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: 8.1323 ± 0.0002 Å
• b: 8.1695 ± 0.0002 Å
• c: 19.3253 ± 0.0004 Å
• α: 90°
• β: 90.803 ± 0.001°
• γ: 90°
• Cell volume: 1283.79 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No