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Information card for entry 7212801
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| Coordinates | 7212801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (S)-2-((2-methylbenzylidene)amino)-2-phenylacetamide |
|---|---|
| Chemical name | (S)-2-((2-methylbenzylidene)amino)-2-phenylacetamide |
| Formula | C16 H16 N2 O |
| Calculated formula | C16 H16 N2 O |
| SMILES | [C@@H](N=Cc1c(cccc1)C)(C(=O)N)c1ccccc1 |
| Title of publication | Efficient Havinga–Kondepudi resolution of conglomerate amino acid derivatives by slow cooling and abrasive grinding |
| Authors of publication | Leeman, Michel; Noorduin, Wim L.; Millemaggi, Alessia; Vlieg, Elias; Meekes, Hugo; van Enckevort, Willem J. P.; Kaptein, Bernard; Kellogg, Richard M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 2051 |
| a | 5.2025 ± 0.0002 Å |
| b | 9.7343 ± 0.0008 Å |
| c | 26.324 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1333.12 ± 0.16 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212801.cif |
| 213925 | 2019-03-01 | cif/ Moved the _audit_creation_method data item out of the loop in entries 1508200, 1516032, 1517834, 1548517, 1548518, 1548519, 1548520, 1548521, 1548522, 2014597, 2216152, 2241692, 4078301, 4081819, 4084531, 4105795, 4331477, 4336091, 4503532, 4503533, 4503534, 4503535, 7004275, 7004276, 7004277, 7004278, 7004279, 7004280, 7015244, 7055771, 7103304, 7115802, 7115804, 7115805, 7115806, 7153370 7212801. |
7212801.cif |
| 180459 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/28. |
7212801.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7212801.cif |
| 93285 | 2014-01-12 | cif/ Adding structures of 7212801 via cif-deposit CGI script. |
7212801.cif |
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