Information card for entry 1502072

Structure parameters

• Formula: C27 H23 I N2 O5 S
• Calculated formula: C27 H23 I N2 O5 S
• SMILES: I/C(=C\CCN1C(=O)c2ccccc2C1=O)C(=O)N(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Metal-free halonium mediated acetate shifts of ynamides to access α-halo acrylamides/acrylimides.
• Authors of publication: Kramer, Søren; Friis, Stig D.; Xin, Zhuo; Odabachian, Yann; Skrydstrup, Troels
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1750 - 1753
• a: 14.10697 ± 0.00016 Å
• b: 20.6425 ± 0.0002 Å
• c: 8.61563 ± 0.00007 Å
• α: 90°
• β: 91.6541 ± 0.0009°
• γ: 90°
• Cell volume: 2507.85 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No