Information card for entry 4023319

Structure parameters

• Formula: C20 H19 F3 N2 O3
• Calculated formula: C20 H19 F3 N2 O3
• SMILES: N1(c2ccccc2CN(CC1C(=O)OC)c1cccc(c1)C)C(=O)C(F)(F)F
• Title of publication: A New Strategy for the Synthesis of 1,4-Benzodiazepine Derivatives Based on the Tandem N-Alkylation-Ring Opening-Cyclization Reactions of Methyl 1-Arylaziridine-2-carboxylates with N-[2-Bromomethyl(phenyl)]trifluoroacetamides
• Authors of publication: Jin-Yuan Wang; Xue-Fei Guo; De-Xiang Wang; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1979 - 1982
• a: 14.1 ± 0.003 Å
• b: 7.9174 ± 0.0016 Å
• c: 17.453 ± 0.004 Å
• α: 90°
• β: 94.06 ± 0.03°
• γ: 90°
• Cell volume: 1943.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2005
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.2864
• Weighted residual factors for all reflections included in the refinement: 0.3314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No