Information card for entry 4038474

Structure parameters

• Formula: C18 H17 Br N2 O3
• Calculated formula: C18 H17 Br N2 O3
• SMILES: Brc1ccc2NC(C(=O)N(OCc3ccccc3)C(=O)c2c1)(C)C
• Title of publication: Synthesis of Active Hexafluoroisopropyl Benzoates via Multicomponent Reaction.
• Authors of publication: Liu, Yi; Wu, Ziqiao; Wang, Yankai; Zhang, Yuheng; Shao, Jie; Lu, Tao; Li, Wenhai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.938 ± 0.0018 Å
• b: 14.128 ± 0.003 Å
• c: 14.308 ± 0.003 Å
• α: 90°
• β: 105.68 ± 0.03°
• γ: 90°
• Cell volume: 1739.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1904
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No