Information card for entry 1559762

Structure parameters

• Formula: C15 H21 N3 O2
• Calculated formula: C15 H21 N3 O2
• SMILES: O=C1N([C@@]2(C(N1[C@@H](CCc1c2cccc1)C)=N)C)C.O.O=C1N([C@]2(C(N1[C@H](CCc1c2cccc1)C)=N)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: 7.1405 ± 0.0003 Å
• b: 8.577 ± 0.0004 Å
• c: 11.9704 ± 0.0006 Å
• α: 73.957 ± 0.003°
• β: 88.399 ± 0.003°
• γ: 78.976 ± 0.003°
• Cell volume: 691.32 ± 0.06 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: 0.0471
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No