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Information card for entry 2019663
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| Coordinates | 2019663.cif |
|---|---|
| Structure factors | 2019663.hkl |
| Original paper (by DOI) | HTML |
| Common name | Gly-L-Ala |
|---|---|
| Chemical name | Glycyl-<i>L</i>-alanine |
| Formula | C5 H10 N2 O3 |
| Calculated formula | C5 H10 N2 O3 |
| SMILES | O=C([O-])[C@@H](NC(=O)C[NH3+])C |
| Title of publication | Glycyl-<small>L</small>-alanine: a multi-temperature neutron study |
| Authors of publication | Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 949 - 952 |
| a | 7.4541 ± 0.0015 Å |
| b | 9.4918 ± 0.0019 Å |
| c | 9.7287 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 688.3 ± 0.2 Å3 |
| Cell temperature | 12 ± 2 K |
| Ambient diffraction temperature | 12 ± 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.8313 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019663.cif 2019663.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019663.cif 2019663.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019663.cif 2019663.hkl |
| 126173 | 2014-11-03 | cif/ Updating files of 2019663, 2019664, 2019665, 2019666 Original log message: Adding full bibliography for 2019663--2019666.cif. |
2019663.cif 2019663.hkl |
| 124377 | 2014-09-30 | cif/ hkl/ Adding structures of 2019663, 2019664, 2019665, 2019666 via cif-deposit CGI script. |
2019663.cif 2019663.hkl |
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Users of the data should acknowledge the original authors of the
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