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Information card for entry 2005515
Preview
| Coordinates | 2005515.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | l-Histidyl-l-alanine dihydrate |
|---|---|
| Chemical name | l-Histidyl-l-alanine dihydrate |
| Formula | C9 H18 N4 O5 |
| Calculated formula | C9 H18 N4 O5 |
| SMILES | O.O.O=C(N[C@H](C(=O)[O-])C)[C@@H]([NH3+])Cc1nc[nH]c1 |
| Title of publication | <small>L</small>-Histidyl-<small>L</small>-alanine Dihydrate |
| Authors of publication | Steiner, Th. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2554 - 2556 |
| a | 4.6709 ± 0.0002 Å |
| b | 14.9289 ± 0.0007 Å |
| c | 9.0408 ± 0.0009 Å |
| α | 90° |
| β | 90.131 ± 0.011° |
| γ | 90° |
| Cell volume | 630.43 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0219 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for all reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.0545 |
| Goodness-of-fit parameter for all reflections | 1.072 |
| Goodness-of-fit parameter for significantly intense reflections | 1.077 |
| Diffraction radiation wavelength | 1.54176 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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