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Information card for entry 2311693
Preview
| Coordinates | 2311693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H18 N2 O3 |
|---|---|
| Calculated formula | C8 H18 N2 O3 |
| SMILES | O=C([O-])[C@@H](NC(=O)C)[C@@H](CC)C.[NH4+].O=C([O-])[C@H](NC(=O)C)[C@H](CC)C.[NH4+] |
| Title of publication | Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation. |
| Authors of publication | Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | Pt 4 |
| Pages of publication | 650 - 657 |
| a | 24.376 ± 0.003 Å |
| b | 7.5507 ± 0.0008 Å |
| c | 5.8064 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1068.7 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246085 (current) | 2019-12-26 | cif/ Adding structures of 2311690, 2311691, 2311692, 2311693 via cif-deposit CGI script. |
2311693.cif |
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Users of the data should acknowledge the original authors of the
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