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Information card for entry 2232142
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| Coordinates | 2232142.cif |
|---|---|
| Structure factors | 2232142.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | <i>N</i>-Benzylglycine hydrochloride |
|---|---|
| Chemical name | 1-Carboxy-3-phenylpropan-2-aminium chloride |
| Formula | C9 H12 Cl N O2 |
| Calculated formula | C9 H12 Cl N O2 |
| SMILES | OC(=O)C[NH2+]Cc1ccccc1.[Cl-] |
| Title of publication | 1-Carboxy-3-phenylpropan-2-aminium chloride |
| Authors of publication | Hosten, Eric; Gerber, Thomas; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2947 |
| a | 5.029 ± 0.0007 Å |
| b | 5.49 ± 0.0008 Å |
| c | 36.254 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1000.9 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0834 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.1758 |
| Weighted residual factors for all reflections included in the refinement | 0.1772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.335 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232142.cif 2232142.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232142.cif 2232142.hkl |
| 181243 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/21. |
2232142.cif 2232142.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232142.cif 2232142.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232142.cif 2232142.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232142.cif 2232142.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232142.cif 2232142.hkl |
| 30784 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232142 via cif-deposit CGI script. |
2232142.cif |
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Users of the data should acknowledge the original authors of the
structural data.