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Information card for entry 4036506
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Coordinates | 4036506.cif |
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Original paper (by DOI) | HTML |
Chemical name | N,N'-([1,1'-biphenyl]-2,2'-diyl)-bis(N-methylacetamide) |
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Formula | C18 H20 N2 O2 |
Calculated formula | C18 H20 N2 O2 |
SMILES | c1(c(cccc1)N(C(=O)C)C)c1c(cccc1)N(C(=O)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 | 6.7926 ± 0.0005 Å |
b | 14.0221 ± 0.0009 Å |
c | 16.7829 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1598.51 ± 0.19 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0509 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1242 |
Weighted residual factors for all reflections included in the refinement | 0.1388 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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