Information card for entry 7159701

Structure parameters

• Formula: C16 H12 N4
• Calculated formula: C16 H12 N4
• SMILES: n12nn3nc4c(c3c1c1c(cccc1)CC2)cccc4
• Title of publication: Facile preparation of polycyclic halogen-substituted 1,2,3-triazoles by using intramolecular Huisgen cycloaddition.
• Authors of publication: Kobayashi, Kazuki; Kasakura, Nozomi; Kikukawa, Seiya; Matsumoto, Shota; Karasawa, Satoru; Hata, Takeshi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 9610 - 9615
• a: 9.3536 ± 0.0003 Å
• b: 10.4366 ± 0.0003 Å
• c: 13.3657 ± 0.0004 Å
• α: 78.907 ± 0.002°
• β: 79.54 ± 0.003°
• γ: 76.41 ± 0.003°
• Cell volume: 1231.75 ± 0.07 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No