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Information card for entry 2240867
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| Coordinates | 2240867.cif |
|---|---|
| Structure factors | 2240867.hkl |
| Original paper (by DOI) | HTML |
| Common name | <i>cis</i>-2-(2-Carboxycyclopropyl)glycine monohydrate |
|---|---|
| Chemical name | (α<i>R</i>,1<i>R</i>,2<i>S</i>)-<i>rel</i>-α-Amino-2-carboxycyclopropaneacetic acid monohydrate |
| Formula | C6 H11 N O5 |
| Calculated formula | C6 H11 N O5 |
| SMILES | [O-]C(=O)[C@H]([NH3+])[C@H]1[C@H](C1)C(=O)O.O.O=C([O-])[C@@H]([NH3+])[C@@H]1[C@@H](C1)C(=O)O.O |
| Title of publication | Crystal structure of <i>cis</i>-2-(2-carboxycyclopropyl)glycine (CCG-III) monohydrate |
| Authors of publication | Lindeman, Sergey; Wallock, Nathaniel J.; Donaldson, William A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 844 - 846 |
| a | 8.9688 ± 0.0008 Å |
| b | 8.0063 ± 0.0008 Å |
| c | 10.9628 ± 0.001 Å |
| α | 90° |
| β | 106.015 ± 0.004° |
| γ | 90° |
| Cell volume | 756.65 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.021 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240867.cif 2240867.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240867.cif 2240867.hkl |
| 139611 | 2015-06-25 | cif/ hkl/ Adding structures of 2240867 via cif-deposit CGI script. |
2240867.cif 2240867.hkl |
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Users of the data should acknowledge the original authors of the
structural data.