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Information card for entry 7205612
Preview
| Coordinates | 7205612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid hydrogen peroxide disolvate |
|---|---|
| Chemical name | (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid hydrogen peroxide disolvate |
| Formula | C9 H15 N O7 |
| Calculated formula | C9 H15 N O7 |
| SMILES | OO.OO.[NH3+][C@H](C(=O)[O-])Cc1ccc(O)cc1 |
| 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 | 8.7005 ± 0.0019 Å |
| b | 5.9331 ± 0.0013 Å |
| c | 10.929 ± 0.002 Å |
| α | 90° |
| β | 94.65 ± 0.004° |
| γ | 90° |
| Cell volume | 562.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205612.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. |
7205612.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205612.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205612.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. |
7205612.cif |
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Users of the data should acknowledge the original authors of the
structural data.