Information card for entry 7159700

Structure parameters

• Formula: C13 H11 N3 O
• Calculated formula: C13 H11 N3 O
• SMILES: O=C1c2c3c(ccc2)CCn2nnc(c32)CC1
• 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: 9.0182 ± 0.0005 Å
• b: 13.7411 ± 0.0004 Å
• c: 9.4416 ± 0.0005 Å
• α: 90°
• β: 118.495 ± 0.007°
• γ: 90°
• Cell volume: 1028.27 ± 0.11 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No