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Information card for entry 4028544
Preview
Coordinates | 4028544.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H13 Br N2 O4 |
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Calculated formula | C13 H13 Br N2 O4 |
SMILES | C1(=C(C(=N\O)\CCC1)C(c1ccc(cc1)N(=O)=O)O)Br |
Title of publication | Halonium Ion Mediated Synthesis of 2-Halomethylene-3-oxoketoxime Derivatives from Isoxazoline N-Oxides |
Authors of publication | Mustafa J. Raihan; R. R. Rajawinslin; Veerababurao Kavala; Chun-Wei Kuo; Ting-Shen Kuo; Chiu-Hui He; Hsiu-Ni Huang; Ching-Fa Yao |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8872 - 8879 |
a | 8.6888 ± 0.0003 Å |
b | 9.189 ± 0.0003 Å |
c | 9.4216 ± 0.0003 Å |
α | 79.235 ± 0.002° |
β | 65.4 ± 0.002° |
γ | 78.023 ± 0.002° |
Cell volume | 664.79 ± 0.04 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 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 | 0.03 |
Residual factor for significantly intense reflections | 0.0243 |
Weighted residual factors for significantly intense reflections | 0.0733 |
Weighted residual factors for all reflections included in the refinement | 0.0982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
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/4028544.html
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structural data.