Information card for entry 7118419

Structure parameters

• Formula: C18 H14 Cl3 N S
• Calculated formula: C18 H14 Cl3 N S
• SMILES: S1c2nc3ccccc3c(c2CC1)c1ccccc1.ClC(Cl)Cl
• 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: 7.7687 ± 0.0006 Å
• b: 9.4304 ± 0.0007 Å
• c: 12.8027 ± 0.001 Å
• α: 101.342 ± 0.001°
• β: 104.75 ± 0.001°
• γ: 102.507 ± 0.001°
• Cell volume: 853.44 ± 0.11 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0476
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No