Information card for entry 7153185

Structure parameters

• Formula: C20 H23 N O4 S2
• Calculated formula: C20 H23 N O4 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1[nH]c2C(=O)CC(CC(=O)c2c1SCC)(C)C
• Title of publication: Tandem Michael addition/isocyanide insertion into the C-C bond: a novel access to 2-acylpyrroles and medium-ring fused pyrroles.
• Authors of publication: Zhang, Lingjuan; Xu, Xianxiu; Shao, Qiu-Rong; Pan, Ling; Liu, Qun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 7393 - 7399
• a: 15.619 ± 0.002 Å
• b: 5.927 ± 0.0008 Å
• c: 22.055 ± 0.003 Å
• α: 90°
• β: 101.129 ± 0.002°
• γ: 90°
• Cell volume: 2003.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No