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Information card for entry 7236259
Preview
| Coordinates | 7236259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 N O6 |
|---|---|
| Calculated formula | C16 H21 N O6 |
| Title of publication | Experimental and theoretical study of intramolecular O⋯O interaction in structurally rigid β-keto carboxylic esters |
| Authors of publication | Sharma, Chiranjeev; Singh, Ashawani K.; Joy, Jyothish; Jemmis, Eluvathingal D.; Awasthi, Satish K. |
| Journal of publication | RSC Advances |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 94 |
| Pages of publication | 91689 |
| a | 4.5426 ± 0.0005 Å |
| b | 16.585 ± 0.002 Å |
| c | 22.273 ± 0.003 Å |
| α | 90° |
| β | 92.979 ± 0.012° |
| γ | 90° |
| Cell volume | 1675.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1088 |
| Residual factor for significantly intense reflections | 0.0757 |
| Weighted residual factors for significantly intense reflections | 0.1671 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235328 (current) | 2019-11-23 | cif/ Adding structures of 7236257, 7236258, 7236259, 7236260 via cif-deposit CGI script. |
7236259.cif |
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Users of the data should acknowledge the original authors of the
structural data.