Information card for entry 1559767

Structure parameters

• Formula: C18 H26 N6 O4
• Calculated formula: C18 H26 N6 O4
• SMILES: O=C1N2C(=N)[C@](N1C)(C)c1ccccc1[C@]1(N(C(=O)N(C1=N)CC2)C)C.O.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: 8.3617 ± 0.0003 Å
• b: 13.8207 ± 0.0006 Å
• c: 16.0698 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.1 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No