Information card for entry 1559760

Structure parameters

• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: O=C1N2[C@]3(O)N(c4c([C@@]3(N1C)C)cccc4)CC2.O=C1N2[C@@]3(O)N(c4c([C@]3(N1C)C)cccc4)CC2
• 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: 13.4226 ± 0.0006 Å
• b: 7.6316 ± 0.0004 Å
• c: 22.4832 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303.09 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No