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Information card for entry 2240074
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| Coordinates | 2240074.cif |
|---|---|
| Structure factors | 2240074.hkl |
| Original IUCr paper | HTML |
| Common name | <i>DL</i>-methionine |
|---|---|
| Chemical name | 2-Amino-4-(methylsulfanyl)butanoic acid |
| Formula | C5 H11 N O2 S |
| Calculated formula | C5 H11 N O2 S |
| SMILES | S(CCC([NH3+])C(=O)[O-])C |
| Title of publication | Redetermined structure of β-<small>DL</small>-methionine at 105K: an example of the importance of freely refining the positions of the amino-group H atoms |
| Authors of publication | Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 341 - 343 |
| a | 9.877 ± 0.002 Å |
| b | 4.6915 ± 0.001 Å |
| c | 32.603 ± 0.006 Å |
| α | 90° |
| β | 106.25 ± 0.01° |
| γ | 90° |
| Cell volume | 1450.4 ± 0.5 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.259 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240074.cif 2240074.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240074.cif 2240074.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240074.cif 2240074.hkl |
| 125434 | 2014-10-16 | cif/ hkl/ Adding structures of 2240074 via cif-deposit CGI script. |
2240074.cif 2240074.hkl |
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Users of the data should acknowledge the original authors of the
structural data.