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Information card for entry 4035254
Preview
Coordinates | 4035254.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H10 I N3 O3 |
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Calculated formula | C13 H10 I N3 O3 |
SMILES | c1(ccccc1c1[nH]c2ccc(cc2n1)N(=O)=O)I.O |
Title of publication | Synthesis of Five-Membered Iodine-Nitrogen Heterocycles from Benzimidazole-Based Iodonium Salts. |
Authors of publication | Vlasenko, Yulia A.; Postnikov, Pavel S.; Trusova, Marina E.; Shafir, Alexandr; Zhdankin, Viktor V.; Yoshimura, Akira; Yusubov, Mekhman S. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 19 |
Pages of publication | 12056 - 12070 |
a | 7.6828 ± 0.0005 Å |
b | 13.3501 ± 0.001 Å |
c | 13.1813 ± 0.0009 Å |
α | 90° |
β | 103.388 ± 0.002° |
γ | 90° |
Cell volume | 1315.21 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0354 |
Residual factor for significantly intense reflections | 0.0265 |
Weighted residual factors for significantly intense reflections | 0.0563 |
Weighted residual factors for all reflections included in the refinement | 0.0595 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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