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Information card for entry 7153690
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Coordinates | 7153690.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2,3-Dichloro-N-[2-(1H-tetrazol-1-yl)phenyl]benzenesulfonamide |
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Formula | C13 H9 Cl2 N5 O2 S |
Calculated formula | C13 H9 Cl2 N5 O2 S |
SMILES | c1(c(c(ccc1)Cl)Cl)S(=O)(=O)Nc1c(cccc1)n1nnnc1 |
Title of publication | Lead identification and structure-activity relationships of heteroarylpyrazole arylsulfonamides as allosteric CC-chemokine receptor 4 (CCR4) antagonists. |
Authors of publication | Miah, Afjal H.; Copley, Royston C. B.; O'Flynn, Daniel; Percy, Jonathan M.; Procopiou, Panayiotis A. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2014 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 1779 - 1792 |
a | 7.439 ± 0.0009 Å |
b | 8.477 ± 0.0012 Å |
c | 13.0579 ± 0.0015 Å |
α | 88.763 ± 0.011° |
β | 84.177 ± 0.01° |
γ | 64.88 ± 0.013° |
Cell volume | 741.5 ± 0.18 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0461 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0802 |
Weighted residual factors for all reflections included in the refinement | 0.0872 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
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/7153690.html
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Users of the data should acknowledge the original authors of the
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