Information card for entry 7214127

Structure parameters

• Chemical name: (Z)-3-[(2-amino-4,5-dimethylphenyl)amino]-4- (4-tert-butylphenyl)-1-(4-chlorophenyl)but-2-en-1-one
• Formula: C28 H31 Cl N2 O
• Calculated formula: C28 H31 Cl N2 O
• SMILES: Clc1ccc(C(=O)/C=C(\Nc2c(N)cc(c(c2)C)C)Cc2ccc(cc2)C(C)(C)C)cc1
• Title of publication: Catalyst-free chemo-/regio-/stereo-selective amination of alk-3-ynones. Synthesis of 1,5-benzodiazepines and 3-amino-2-alkenones
• Authors of publication: Solan, Agnes; Nişanci, Bilal; Belcher, Miranda; Young, Jonathon; Schäfer, Christian; Wheeler, Kraig A.; Török, Béla; Dembinski, Roman
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1120
• a: 5.7713 ± 0.0009 Å
• b: 16.573 ± 0.002 Å
• c: 25.145 ± 0.004 Å
• α: 90°
• β: 92.354 ± 0.008°
• γ: 90°
• Cell volume: 2403 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No