Information card for entry 7159518

Structure parameters

• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: O=C1n2c(N[C@@H](C1)c1ccccc1)c(c1c2cccc1)C#N
• Title of publication: N-Heterocyclic carbene-catalyzed enantioselective annulation of 2-amino-1<i>H</i>-indoles and bromoenals for the synthesis of chiral 2-aryl-2,3-dihydropyrimido[1,2-<i>a</i>]indol-4 (1<i>H</i>)-ones.
• Authors of publication: Zhao, Jianbo; Wu, Min; Luo, Jiamin; Shi, Lei; Li, Hao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6675 - 6680
• a: 5.4603 ± 0.0002 Å
• b: 20.5881 ± 0.0009 Å
• c: 12.9406 ± 0.0006 Å
• α: 90°
• β: 93.864 ± 0.002°
• γ: 90°
• Cell volume: 1451.44 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No