Information card for entry 1502074

Structure parameters

• Formula: C27 H23 Cl N2 O5 S
• Calculated formula: C27 H23 Cl N2 O5 S
• SMILES: S(=O)(=O)(N(C(=O)/C(=C/CCN1C(=O)c2c(C1=O)cccc2)Cl)Cc1ccccc1)c1ccc(C)cc1
• 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: 12.6694 ± 0.0002 Å
• b: 9.812 ± 0.0003 Å
• c: 19.7705 ± 0.0003 Å
• α: 90°
• β: 97.0594 ± 0.0015°
• γ: 90°
• Cell volume: 2439.08 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No