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Information card for entry 2011462
Preview
| Coordinates | 2011462.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Alanine-tryptophan monohydrate |
|---|---|
| Formula | C14 H19 N3 O4 |
| Calculated formula | C14 H19 N3 O4 |
| SMILES | O=C(N[C@H](C(=O)[O-])Cc1c2ccccc2[nH]c1)[C@@H]([NH3+])C.O |
| Title of publication | Alaninyltryptophan hydrate, glycyltryptophan dihydrate and tryptophylglycine hydrate |
| Authors of publication | Emge, T. J.; Agrawal, A.; Dalessio, J. P.; G. Dukovic; J. A. Inghrim; K. Janjua; M. Macaluso; L. L. Robertson; T. J. Stiglic; Y. Volovik; M. M. Georgiadis |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 10 |
| Pages of publication | e469 - e471 |
| a | 4.9475 ± 0.0005 Å |
| b | 8.2059 ± 0.0012 Å |
| c | 35.213 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1429.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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