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Information card for entry 7112331
Preview
| Coordinates | 7112331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H17 N3 O3 S |
|---|---|
| Calculated formula | C11 H17 N3 O3 S |
| SMILES | S(=O)(=O)(NC(C(=O)NC)(C)C)c1ccccc1N |
| Title of publication | Orthanilic acid-promoted reverse turn formation in peptides. |
| Authors of publication | Kale, Sangram S.; Priya, Gowri; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 22 |
| Pages of publication | 2222 - 2224 |
| a | 12.6119 ± 0.0003 Å |
| b | 7.6788 ± 0.0001 Å |
| c | 15.0308 ± 0.0003 Å |
| α | 90° |
| β | 113.259 ± 0.0008° |
| γ | 90° |
| Cell volume | 1337.35 ± 0.05 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7108935 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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