Information card for entry 7120191

Structure parameters

• Formula: C18 H15 N3 O
• Calculated formula: C18 H15 N3 O
• SMILES: N1C(=O)c2c(N=C(N=C1c1ccccc1)C1CC1)cccc2
• Title of publication: Copper-Catalyzed Construction of Eight-Membered Rings via Oxidative Ring Expansion and Intermolecular Cyclization Sequence of Indoles with Amidines: Efficient Synthesis of Benzo[1,3,5]triazocin-6(5H)-ones
• Authors of publication: Cao, Wen-Bing; Chu, Xue-Qiang; Zhou, Yu; Yin, Ling; Xu, Xiao-Ping; Ji, Shun-Jun
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.6108 ± 0.0004 Å
• b: 9.2715 ± 0.0003 Å
• c: 19.9066 ± 0.001 Å
• α: 82.497 ± 0.004°
• β: 88.246 ± 0.004°
• γ: 74.495 ± 0.004°
• Cell volume: 1518.28 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0684
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No