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Information card for entry 1507049
Preview
| Coordinates | 1507049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (R)-1-(2'-Methylphenyl)ethanol (1S,2R)-2-amino-1,2-diphenylethanol benzoic acid |
|---|---|
| Formula | C30 H33 N O4 |
| Calculated formula | C30 H33 N O4 |
| SMILES | O[C@@H](c1ccccc1C)C.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.[O-]C(=O)c1ccccc1 |
| Title of publication | Supramolecular architecture consisting of an enantiopure amine and an achiral carboxylic acid: application to the enantioseparation of racemic alcohols. |
| Authors of publication | Kobayashi, Yuka; Kodama, Koichi; Saigo, Kazuhiko |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 2941 - 2944 |
| a | 14.167 ± 0.003 Å |
| b | 6.0636 ± 0.0011 Å |
| c | 15.534 ± 0.003 Å |
| α | 90° |
| β | 101.632 ± 0.008° |
| γ | 90° |
| Cell volume | 1307 ± 0.4 Å3 |
| Cell temperature | 123.1 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 significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507049.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507049.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507049.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507049.cif |
| 51638 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507049 via cif-deposit CGI script. |
1507049.cif |
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Users of the data should acknowledge the original authors of the
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