Information card for entry 7059231

Structure parameters

• Formula: C13 H15 Cl3 N2 O4 S
• Calculated formula: C13 H15 Cl3 N2 O4 S
• 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: 8.1177 ± 0.0013 Å
• b: 13.574 ± 0.002 Å
• c: 16.277 ± 0.003 Å
• α: 107.443 ± 0.003°
• β: 90.128 ± 0.003°
• γ: 90.166 ± 0.003°
• Cell volume: 1711.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No