Information card for entry 7128473

Structure parameters

• Formula: C14 H18 Br Cl2 N O4 S
• Calculated formula: C14 H18 Br Cl2 N O4 S
• Title of publication: Stereoselective synthesis of highly functionalized (<i>Z</i>)-chloroalkene dipeptide isosteres containing an α,α-disubstituted amino acid.
• Authors of publication: Kodama, Yuki; Imai, Saki; Fujimoto, Junko; Sato, Kohei; Mase, Nobuyuki; Narumi, Tetsuo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 56
• Pages of publication: 6915 - 6918
• a: 12.396 ± 0.004 Å
• b: 14.044 ± 0.004 Å
• c: 11.92 ± 0.003 Å
• α: 90°
• β: 118.17 ± 0.04°
• γ: 90°
• Cell volume: 1829.3 ± 1.1 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• 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: 0.1256
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No