Information card for entry 7128281

Structure parameters

• Formula: C19 H18 Cl N O3 S
• Calculated formula: C19 H18 Cl N O3 S
• Title of publication: Photoinduced oxidative cyclopropanation of ene-ynamides: synthesis of 3-aza[<i>n</i>.1.0]bicycles <i>via</i> vinyl radicals.
• Authors of publication: Deng, Yongming; Zhang, Jason; Bankhead, Bradley; Markham, Jonathan P.; Zeller, Matthias
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 43
• Pages of publication: 5254 - 5257
• a: 5.6716 ± 0.0002 Å
• b: 13.841 ± 0.0006 Å
• c: 22.4239 ± 0.0009 Å
• α: 86.8683 ± 0.0017°
• β: 89.7811 ± 0.0017°
• γ: 89.8515 ± 0.0018°
• Cell volume: 1757.64 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No