Information card for entry 7106111

Structure parameters

• Formula: C18 H13 F3 N3 O4
• Calculated formula: C18 H13 F3 N3 O4
• SMILES: N1=C(C(F)(F)F)[C@@H]([C@@H](Nc2c1cccc2)c1ccc(cc1)N(=O)=O)C(=O)OC.N1=C(C(F)(F)F)[C@H]([C@H](Nc2c1cccc2)c1ccc(cc1)N(=O)=O)C(=O)OC
• Title of publication: First one-pot stereoselective synthesis of cis-2,3-dihydro-4-perfluoroalkyl-1H-1,5-benzodiazepines via a catalyst-free three-component reaction
• Authors of publication: Jiechao Xu; Jiamei Wei; Jiaping Zhang; Wenwen Zhao; Jie Chen; Hongmei Deng; Min Shao; Xiaoyu Wu; Hui Zhang; Weiguo Cao
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3607
• a: 8.825 ± 0.006 Å
• b: 9.598 ± 0.007 Å
• c: 12.295 ± 0.009 Å
• α: 88.156 ± 0.01°
• β: 70.934 ± 0.009°
• γ: 63.004 ± 0.008°
• Cell volume: 868.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No