Information card for entry 4036507

Structure parameters

• Chemical name: 1,1'-Biphenyl-2,2'-diamine acetamide
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: c1(c(cccc1)c1c(cccc1)NC(=O)C)NC(=O)C
• Title of publication: Computational and DNMR Analysis of the Conformational Isomers and Stereodynamics of Secondary 2,2'-Bisanilides.
• Authors of publication: Mazzanti, Andrea; Chiarucci, Michel; Prati, Luca; Bentley, Keith W.; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 89 - 99
• a: 9.7641 ± 0.0004 Å
• b: 8.7428 ± 0.0003 Å
• c: 17.2364 ± 0.0007 Å
• α: 90°
• β: 101.718 ± 0.002°
• γ: 90°
• Cell volume: 1440.73 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No