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Information card for entry 4035285
Preview
Coordinates | 4035285.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H11 F2 N O |
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Calculated formula | C11 H11 F2 N O |
SMILES | Fc1c(c(F)cc(c1)C)N1C(=O)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 | 8.7532 ± 0.0003 Å |
b | 9.7766 ± 0.0003 Å |
c | 11.3827 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 974.09 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0361 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.0801 |
Weighted residual factors for all reflections included in the refinement | 0.0827 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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