Information card for entry 1513412

Structure parameters

• Formula: C22 H15 Cl N2
• Calculated formula: C22 H15 Cl N2
• SMILES: N#Cc1c2ccccn2c(c1Cc1ccccc1Cl)c1ccccc1
• Title of publication: Samarium(III)-Catalyzed C(sp(3))-H Bond Activation: Synthesis of Indolizines via C-C and C-N Coupling between 2-Alkylazaarenes and Propargylic Alcohols.
• Authors of publication: Wang, Xu; Li, Shen-Yan; Pan, Ying-Ming; Wang, Heng-Shan; Liang, Hong; Chen, Zhen-Feng; Qin, Xiao-Huan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 580 - 583
• a: 8.6705 ± 0.0017 Å
• b: 10.194 ± 0.002 Å
• c: 10.926 ± 0.002 Å
• α: 110.2 ± 0.03°
• β: 92.26 ± 0.03°
• γ: 106.1 ± 0.03°
• Cell volume: 860.9 ± 0.4 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: 0.0455
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No