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Information card for entry 4503895
Preview
| Coordinates | 4503895.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | RS-atenolol |
|---|---|
| Formula | C14 H22 N2 O3 |
| Calculated formula | C14 H22 N2 O3 |
| Title of publication | Conformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenolol |
| Authors of publication | Esteves de Castro, R. A.; Canotilho, João; Barbosa, Rui M.; Silva, M. Ramos; Beja, A. Matos; Paixão, J. A.; Redinha, J. Simões |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 496 |
| a | 55.83 ± 0.03 Å |
| b | 5.559 ± 0.003 Å |
| c | 9.734 ± 0.002 Å |
| α | 90° |
| β | 100.042 ± 0.006° |
| γ | 90° |
| Cell volume | 2975 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1505 |
| Residual factor for significantly intense reflections | 0.1296 |
| Weighted residual factors for significantly intense reflections | 0.3867 |
| Weighted residual factors for all reflections included in the refinement | 0.4145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.803 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503895.cif |
| 179573 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38. |
4503895.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503895.cif |
| 44798 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503895, 4503896 via cif-deposit CGI script. |
4503895.cif |
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Users of the data should acknowledge the original authors of the
structural data.