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Information card for entry 4037661
Preview
| Coordinates | 4037661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H5 N O2 |
|---|---|
| Calculated formula | C2 H5 N O2 |
| SMILES | O=C([O-])C[NH3+] |
| Title of publication | Chiral Selectivity in the Achiral Amino Acid Glycine. |
| Authors of publication | Brunner, Henri; Tsuno, Takashi; Balázs, Gábor |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 5.0931 ± 0.0004 Å |
| b | 11.8467 ± 0.0008 Å |
| c | 5.4611 ± 0.0004 Å |
| α | 90° |
| β | 111.883 ± 0.009° |
| γ | 90° |
| Cell volume | 305.76 ± 0.04 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245171 (current) | 2019-12-14 | cif/ Adding structures of 4037661, 4037662, 4037663, 4037664 via cif-deposit CGI script. |
4037661.cif |
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Users of the data should acknowledge the original authors of the
structural data.