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Information card for entry 1547872
Preview
Coordinates | 1547872.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H19 N3 O S |
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Calculated formula | C17 H19 N3 O S |
SMILES | S1c2c(N(c3c1cc(N(C)C)cc3)C=O)ccc(N(C)C)c2 |
Title of publication | Deformylation reaction-based probe for <i>in vivo</i> imaging of HOCl. |
Authors of publication | Wei, Peng; Yuan, Wei; Xue, Fengfeng; Zhou, Wei; Li, Ruohan; Zhang, Datong; Yi, Tao |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 2 |
Pages of publication | 495 - 501 |
a | 16.166 ± 0.004 Å |
b | 8.073 ± 0.002 Å |
c | 12.176 ± 0.003 Å |
α | 90° |
β | 99.741 ± 0.004° |
γ | 90° |
Cell volume | 1566.2 ± 0.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0836 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1016 |
Weighted residual factors for all reflections included in the refinement | 0.1188 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
228722 (current) | 2019-11-17 | cif/ Updating files of 1547871, 1547872 Original log message: Adding full bibliography for 1547871--1547872.cif. |
1547872.cif |
202587 | 2017-11-04 | cif/ Adding structures of 1547871, 1547872 via cif-deposit CGI script. |
1547872.cif |
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Users of the data should acknowledge the original authors of the
structural data.