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Information card for entry 7205610
Preview
| Coordinates | 7205610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S)-2-Amino-3-phenylpropionic acid hydrogen peroxide solvate hemihydrate |
|---|---|
| Chemical name | (S)-2-Amino-3-phenylpropionic acid hydrogen peroxide solvate hemihydrate |
| Formula | C9 H14 N O4.5 |
| Calculated formula | C9 H14 N O4.5 |
| SMILES | O.C(=O)([C@H](Cc1ccccc1)[NH3+])[O-].OO |
| Title of publication | Crystal structures of natural amino acid perhydrates |
| Authors of publication | Prikhodchenko, Petr V.; Medvedev, Alexander G.; Tripol'skaya, Tatiana A.; Churakov, Andrei V.; Wolanov, Yitzhak; Howard, Judith A. K.; Lev, Ovadia |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2399 |
| a | 10.0268 ± 0.0016 Å |
| b | 7.2283 ± 0.0012 Å |
| c | 14.15 ± 0.002 Å |
| α | 90° |
| β | 92.78 ± 0.003° |
| γ | 90° |
| Cell volume | 1024.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7205610.cif |
| 180387 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205610.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205610.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205610.cif |
| 20972 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205606, 7205607, 7205608, 7205609, 7205610, 7205611, 7205612, 7205613, 7205614 via cif-deposit CGI script. |
7205610.cif |
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Users of the data should acknowledge the original authors of the
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