Information card for entry 4036509

Structure parameters

• Chemical name: 1,1'-Biphenyl-2,2'-diamine diisobutyramide
• Formula: C20 H24 N2 O2
• Calculated formula: C20 H24 N2 O2
• SMILES: O=C(Nc1c(c2c(NC(=O)C(C)C)cccc2)cccc1)C(C)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: 18.2405 ± 0.0008 Å
• b: 7.4669 ± 0.0004 Å
• c: 27.6578 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3767 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No