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Information card for entry 7054869
Preview
| Coordinates | 7054869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 N2 O3 S |
|---|---|
| Calculated formula | C11 H14 N2 O3 S |
| SMILES | S(=O)(=O)(N1CCC1)c1ccc(NC(=O)C)cc1 |
| Title of publication | Synthesis of novel sulfonamide azoles via C–N cleavage of sulfonamides by azole ring and relational antimicrobial study |
| Authors of publication | Zhang, Hui-Zhen; Jeyakkumar, Ponmani; Vijaya Kumar, Kannekanti; Zhou, Cheng-He |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 7 |
| Pages of publication | 5776 |
| a | 12.9357 ± 0.0016 Å |
| b | 19.6992 ± 0.0007 Å |
| c | 7.3342 ± 0.0009 Å |
| α | 90° |
| β | 139.81 ± 0.03° |
| γ | 90° |
| Cell volume | 1206.1 ± 0.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054869.cif |
| 143720 | 2015-07-11 | cif/ Updating files of 7054868, 7054869 Original log message: Adding full bibliography for 7054868--7054869.cif. |
7054869.cif |
| 137024 | 2015-05-20 | cif/ Adding structures of 7054868, 7054869 via cif-deposit CGI script. |
7054869.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.