Information card for entry 7132905

Structure parameters

• Formula: C17 H9 N3 O
• Calculated formula: C17 H9 N3 O
• SMILES: O=Nc1c2cccc3cnc4n(c23)c1c1c(c4)cccc1
• 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: 3.77916 ± 0.00013 Å
• b: 16.2226 ± 0.0005 Å
• c: 19.1757 ± 0.0006 Å
• α: 90°
• β: 93.565 ± 0.003°
• γ: 90°
• Cell volume: 1173.35 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No