Information card for entry 4118990

Structure parameters

• Formula: C15 H18 Cl N3 O
• Calculated formula: C15 H18 Cl N3 O
• SMILES: c1(oc(cc1C#N)c1ccc([NH+](C)C)cc1)N(C)C.[Cl-]
• Title of publication: Regioselective Synthesis of Multisubstituted Furans via Metalloradical Cyclization of Alkynes with α-Diazocarbonyls: Construction of Functionalized α-Oligofurans
• Authors of publication: Xin Cui; Xue Xu; Lukasz Wojtas; Martin M. Kim; X. Peter Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19981 - 19984
• a: 7.0249 ± 0.0004 Å
• b: 10.3298 ± 0.0005 Å
• c: 11.2418 ± 0.0005 Å
• α: 108.321 ± 0.003°
• β: 93.281 ± 0.003°
• γ: 92.027 ± 0.003°
• Cell volume: 771.92 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No