Information card for entry 7129626

Structure parameters

• Formula: C18 H18 Br Cl2 N O3
• Calculated formula: C18 H18 Br Cl2 N O3
• Title of publication: Three-component addition of terminal alkynes, carboxylic acids, and tert-butyl hypochlorite
• Authors of publication: Zhang, Xitao; Zhang, Sheng; Li, Shihong; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 6.2949 ± 0.0003 Å
• b: 22.9315 ± 0.0013 Å
• c: 13.8808 ± 0.0008 Å
• α: 90°
• β: 97.214 ± 0.004°
• γ: 90°
• Cell volume: 1987.85 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No