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Information card for entry 7238043
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| Coordinates | 7238043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S)-2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
|---|---|
| Chemical name | Ectoine |
| Formula | C6 H10 N2 O2 |
| Calculated formula | C6 H10 N2 O2 |
| Title of publication | Complex transitions between dihydrate and anhydrate forms of ectoine ‒ unexpected behavior of a highly hygroscopic compatible solute in the solid state |
| Authors of publication | Hützler, Wilhelm Maximilian; Mossou, Estelle; Vollrath, Ronnald; Kohagen, Miriam; El Ghrissi, Imadine; Grininger, Martin; Zaccai, Giuseppe; Smiatek, Jens; Oesterhelt, Dieter |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 2 |
| Pages of publication | 169 - 172 |
| a | 5.21733 ± 0.00004 Å |
| b | 9.11328 ± 0.00007 Å |
| c | 14.35413 ± 0.00011 Å |
| α | 90° |
| β | 90.7911 ± 0.0003° |
| γ | 90° |
| Cell volume | 682.431 ± 0.009 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257471 (current) | 2020-10-06 | cif/ Updating files of 7238043, 7238044, 7238045 Original log message: Adding full bibliography for 7238043--7238045.cif. |
7238043.cif |
| 247682 | 2020-02-04 | cif/ Updating files of 7238043, 7238044, 7238045 Original log message: Adding full bibliography for 7238043--7238045.cif. |
7238043.cif |
| 242597 | 2019-11-26 | cif/ Adding structures of 7238043, 7238044, 7238045 via cif-deposit CGI script. |
7238043.cif |
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Users of the data should acknowledge the original authors of the
structural data.