Information card for entry 7128280

Structure parameters

• Formula: C20 H20 Cl N O3 S
• Calculated formula: C20 H20 Cl N O3 S
• SMILES: Clc1c([C@]23C(=O)N(S(=O)(=O)c4ccc(cc4)C)CCC[C@H]2C3)cccc1.Clc1c([C@@]23C(=O)N(S(=O)(=O)c4ccc(cc4)C)CCC[C@@H]2C3)cccc1
• 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: 10.2711 ± 0.0002 Å
• b: 8.2248 ± 0.0002 Å
• c: 21.6325 ± 0.0004 Å
• α: 90°
• β: 95.3585 ± 0.0006°
• γ: 90°
• Cell volume: 1819.48 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No