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Information card for entry 4037526
Preview
Coordinates | 4037526.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H15 F N2 O5 |
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Calculated formula | C18 H15 F N2 O5 |
SMILES | Fc1ccc(cc1)C(=O)[C@@H]([C@H](N(=O)=O)C1(N(=O)=O)CC1)c1ccccc1.Fc1ccc(cc1)C(=O)[C@H]([C@@H](N(=O)=O)C1(N(=O)=O)CC1)c1ccccc1 |
Title of publication | Strain-Promoted Nitration of 3-Cyclopropylideneprop-2-en-1-ones and the Application for the Synthesis of Pyrroles. |
Authors of publication | Miao, Maozhong; Luo, Yi; Xu, Huaping; Jin, Mengchao; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12224 - 12237 |
a | 10.1911 ± 0.0007 Å |
b | 10.8544 ± 0.0009 Å |
c | 16.4245 ± 0.0013 Å |
α | 78.465 ± 0.007° |
β | 87.134 ± 0.006° |
γ | 75.928 ± 0.006° |
Cell volume | 1726.7 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0869 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1324 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037526.html
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Users of the data should acknowledge the original authors of the
structural data.