Information card for entry 7127199

Structure parameters

• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: Cc1ccc2c(c1)C(=Nc1c(C(=O)N2)cc(cc1)C)c1ccccc1
• Title of publication: Arylacetylenes as two-carbon synthons: synthesis of eight-membered rings via C[triple bond, length as m-dash]C bond cleavage.
• Authors of publication: Zhao, Peng; Yu, Xiao-Xiao; Zhou, You; Huang, Chun; Wu, Yan-Dong; Zhu, Yan-Ping; Wu, An-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 83
• Pages of publication: 12554 - 12557
• a: 13.602 ± 0.003 Å
• b: 13.685 ± 0.003 Å
• c: 19.401 ± 0.004 Å
• α: 90°
• β: 99.361 ± 0.003°
• γ: 90°
• Cell volume: 3563.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No