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Information card for entry 2020528
Preview
| Coordinates | 2020528.cif |
|---|---|
| Structure factors | 2020528.hkl |
| Original IUCr paper | HTML |
| Common name | <i>L</i>-2-Aminobutyric acid‒<i>D</i>-methionine (1/1) <i>L</i>-Abu:<i>D</i>-Met |
|---|---|
| Chemical name | (<i>S</i>)-2-Aminobutanoic acid‒(<i>R</i>)-2-amino-4-(methylsulfanyl)butanoic acid (1/1) |
| Formula | C9 H20 N2 O4 S4 |
| Calculated formula | C9 H20 N2 O4 S |
| Title of publication | A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate <small>L</small>-2-aminobutyric acid‒<small>D</small>-methionine (1/1) |
| Authors of publication | Görbitz, Carl Henrik; Wragg, David S.; Bakke, Ingrid Marie Bergh; Fleischer, Christian; Grønnevik, Gaute; Mykland, Maria; Park, Yoomin; Trovik, Kristian Wiedicke; Serigstad, Halvard; Sundsli, Bård Edgar Vestheim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 536 - 543 |
| a | 9.489 ± 0.0015 Å |
| b | 9.8774 ± 0.0015 Å |
| c | 15.079 ± 0.002 Å |
| α | 71.429 ± 0.004° |
| β | 75.65 ± 0.004° |
| γ | 89.369 ± 0.004° |
| Cell volume | 1294.4 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0954 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1661 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185020 (current) | 2016-08-05 | cif/ Updating files of 2020528, 2020529 Original log message: Adding full bibliography for 2020528--2020529.cif. |
2020528.cif 2020528.hkl |
| 183500 | 2016-06-16 | cif/ hkl/ Adding structures of 2020528, 2020529 via cif-deposit CGI script. |
2020528.cif 2020528.hkl |
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