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Information card for entry 4035894
Preview
Coordinates | 4035894.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H10 I N O S |
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Calculated formula | C13 H10 I N O S |
SMILES | Ic1cc2c3c(S(=O)(=Nc2cc1)C)cccc3 |
Title of publication | One-Pot Synthesis of Iodo-Dibenzothiazines from 2-Biaryl Sulfides. |
Authors of publication | Ma, Yan-Na; Bian, Yajing; Liu, Xin; Zhang, Jie; Chen, Xuenian |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 1 |
Pages of publication | 450 - 457 |
a | 5.0756 ± 0.0001 Å |
b | 16.2147 ± 0.0003 Å |
c | 15.4288 ± 0.0002 Å |
α | 90° |
β | 96.518 ± 0.002° |
γ | 90° |
Cell volume | 1261.57 ± 0.04 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0455 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.1214 |
Weighted residual factors for all reflections included in the refinement | 0.1252 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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227295 (current) | 2019-11-11 | cif/ Adding structures of 4035894 via cif-deposit CGI script. |
4035894.cif |
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