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Information card for entry 2311261
Preview
| Coordinates | 2311261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H7 N O2 |
|---|---|
| Calculated formula | C3 H7 N O2 |
| SMILES | [C@H](C(=O)[O-])([NH3+])C |
| Title of publication | Use of intensity quotients and differences in absolute structure refinement. |
| Authors of publication | Parsons, Simon; Flack, Howard D.; Wagner, Trixie |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 3 |
| Pages of publication | 249 - 259 |
| a | 5.791 ± 0.002 Å |
| b | 5.944 ± 0.002 Å |
| c | 12.269 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 422.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0217 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245737 (current) | 2019-12-25 | cif/ Adding structures of 2311261 via cif-deposit CGI script. |
2311261.cif |
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Users of the data should acknowledge the original authors of the
structural data.