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Information card for entry 4034927
Preview
Coordinates | 4034927.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H18 N2 O3 |
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Calculated formula | C16 H18 N2 O3 |
SMILES | C(=O)(c1ccccc1)N(C)c1cn(c(c1)C(=O)OCC)C |
Title of publication | Conformational Properties of Aromatic Oligoamides Bearing Pyrrole Rings. |
Authors of publication | Tojo, Yukiko; Urushibara, Ko; Yamamoto, Sawori; Mori, Hirotoshi; Masu, Hyuma; Kudo, Mayumi; Hirano, Tomoya; Azumaya, Isao; Kagechika, Hiroyuki; Tanatani, Aya |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 8 |
Pages of publication | 4606 - 4617 |
a | 7.1401 ± 0.0016 Å |
b | 9.047 ± 0.002 Å |
c | 12.314 ± 0.003 Å |
α | 103.183 ± 0.003° |
β | 106.298 ± 0.003° |
γ | 97.522 ± 0.003° |
Cell volume | 727 ± 0.3 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0815 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1122 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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