Information card for entry 7132906

Structure parameters

• Formula: C23 H16 N2 O
• Calculated formula: C23 H16 N2 O
• SMILES: c1(c(c2cccc(c2[nH]1)C=O)c1ccccc1CC#N)c1ccccc1
• Title of publication: Synthesis of two nitrogen-containing polyaromatic compounds through gold catalysis/DBU-promoted cyclizations.
• Authors of publication: Sadaphal, Vikas Ashokrao; Wu, Tien-Lin; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4294 - 4297
• a: 8.22512 ± 0.00019 Å
• b: 10.0169 ± 0.0004 Å
• c: 12.1195 ± 0.0004 Å
• α: 104.088 ± 0.003°
• β: 101.613 ± 0.002°
• γ: 109.165 ± 0.003°
• Cell volume: 870.66 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0343
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No