Information card for entry 7118420

Structure parameters

• Formula: C17 H12 Cl N O
• Calculated formula: C17 H12 Cl N O
• SMILES: Clc1ccc(c2c3CCOc3nc3c2cccc3)cc1
• Title of publication: Thermally induced formal [3+2] cyclization of ortho-aminoaryl-tethered alkylidenecyclopropanes: facile synthesis of furoquinoline and thienoquinoline derivatives.
• Authors of publication: Yu, Liu-Zhu; Hu, Xu-Bo; Xu, Qin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2701 - 2704
• a: 8.277 ± 0.0012 Å
• b: 8.861 ± 0.0013 Å
• c: 20.949 ± 0.003 Å
• α: 78.278 ± 0.003°
• β: 83.751 ± 0.003°
• γ: 64.58 ± 0.003°
• Cell volume: 1358.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No