Information card for entry 1555809

Structure parameters

• Formula: C23 H22 Cl N O3 S
• Calculated formula: C20 H24 Cl N O3 S
• SMILES: ClC(=C\C(O)C(C)C)/N(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Synthesis of α-Halo-γ-hydroxyenamides by Titanium Tetrahalide Mediated Addition of Aldehydes or Ketones to Ynamides.
• Authors of publication: Yabuuchi, Yuto; Kuzuguchi, Takeo; Yoshimura, Tomoyuki; Matsuo, Jun-Ichi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4951 - 4953
• a: 12.179 ± 0.003 Å
• b: 12.639 ± 0.003 Å
• c: 15.612 ± 0.003 Å
• α: 95.437 ± 0.005°
• β: 101.771 ± 0.005°
• γ: 115.319 ± 0.005°
• Cell volume: 2081.2 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1163
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No