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Information card for entry 4035286
Preview
Coordinates | 4035286.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H9 F2 N O3 |
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Calculated formula | C11 H9 F2 N O3 |
SMILES | Fc1c(N2C[C@@H](CC2=O)C(=O)O)c(F)ccc1 |
Title of publication | Noncovalent Interactions of Fluorine with Amide and CH<sub>2</sub> Groups in N-Phenyl γ-Lactams: Covalently Identical Fluorine Atoms in Nonequivalent Chemical Environments. |
Authors of publication | Xi, Ning; Sun, Xiaohua; Li, Minxiong; Sun, Mingming; Xi, Michael A.; Zhan, Zeping; Yao, Jia; Bai, Xu; Wu, Yanjun; Liao, Min |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 19 |
Pages of publication | 11586 - 11594 |
a | 6.9994 ± 0.0003 Å |
b | 10.6106 ± 0.0005 Å |
c | 7.0797 ± 0.0003 Å |
α | 90° |
β | 99.157 ± 0.004° |
γ | 90° |
Cell volume | 519.09 ± 0.04 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0328 |
Residual factor for significantly intense reflections | 0.0309 |
Weighted residual factors for significantly intense reflections | 0.0767 |
Weighted residual factors for all reflections included in the refinement | 0.0784 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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