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Information card for entry 7236257
Preview
| Coordinates | 7236257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 Cl F N O3 |
|---|---|
| Calculated formula | C15 H15 Cl F N O3 |
| 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 | 10.3931 ± 0.0006 Å |
| b | 11.4141 ± 0.0007 Å |
| c | 12.5948 ± 0.0008 Å |
| α | 90° |
| β | 100.798 ± 0.006° |
| γ | 90° |
| Cell volume | 1467.64 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
7236257.cif |
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Users of the data should acknowledge the original authors of the
structural data.