Information card for entry 1559766

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: C1(=O)N2C(=O)[C@@](C)(c3ccccc3CC[C@@H]2C)N1C.C1(=O)N2C(=O)[C@](C)(c3ccccc3CC[C@H]2C)N1C
• 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: 9.6859 ± 0.0002 Å
• b: 8.2156 ± 0.0002 Å
• c: 16.9618 ± 0.0003 Å
• α: 90°
• β: 106.12 ± 0.001°
• γ: 90°
• Cell volume: 1296.67 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 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: 0.053
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No