Information card for entry 7127198

Structure parameters

• Formula: C23 H18 Br Cl3 N2 O
• Calculated formula: C23 H18 Br Cl3 N2 O
• SMILES: Brc1ccc(C2=Nc3c(cc(C)cc3)C(=O)Nc3ccc(cc23)C)cc1.C(Cl)(Cl)Cl
• 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: 8.405 ± 0.0019 Å
• b: 10.003 ± 0.002 Å
• c: 15.623 ± 0.004 Å
• α: 71.488 ± 0.004°
• β: 78.914 ± 0.005°
• γ: 66.772 ± 0.003°
• Cell volume: 1141.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No