Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7236260
Preview
| Coordinates | 7236260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H18 Cl N O4 |
|---|---|
| Calculated formula | C15 H18 Cl N O4 |
| 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 | 6.2728 ± 0.0006 Å |
| b | 9.4396 ± 0.0011 Å |
| c | 26.241 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1553.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
7236260.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.