Information card for entry 7059232

Structure parameters

• Formula: C13 H12 Cl3 N O2
• Calculated formula: C13 H12 Cl3 N O2
• Title of publication: Changing stereoselectivity and regioselectivity in copper(i)-catalyzed 5-exo cyclization by chelation and rigidity in aminoalkyl radicals: synthesis towards diverse bioactive N-heterocycles
• Authors of publication: Sadanandan, Sandhya; Gupta, Dharmendra Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3350 - 3365
• a: 12.302 ± 0.003 Å
• b: 13.884 ± 0.003 Å
• c: 8.368 ± 0.002 Å
• α: 90°
• β: 101.188 ± 0.004°
• γ: 90°
• Cell volume: 1402.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No