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Information card for entry 8105689
Preview
| Coordinates | 8105689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H11 N O4 |
|---|---|
| Calculated formula | C6 H11 N O4 |
| SMILES | C(C)(C)(CCC(=O)O)N(=O)=O |
| Title of publication | Crystal structure of 4-methyl-4-nitropentanoic acid, C6H11NO4 |
| Authors of publication | Tong, Hongjuan; Tang, Wenqiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 335 - 337 |
| a | 19.1903 ± 0.0007 Å |
| b | 18.4525 ± 0.0006 Å |
| c | 9.2197 ± 0.0003 Å |
| α | 90° |
| β | 95.879 ± 0.001° |
| γ | 90° |
| Cell volume | 3247.61 ± 0.19 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277372 (current) | 2022-08-24 | cif/ Adding structures of 8105689 via cif-deposit CGI script. |
8105689.cif |
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Users of the data should acknowledge the original authors of the
structural data.