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Information card for entry 7221754
Preview
| Coordinates | 7221754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O3 |
|---|---|
| Calculated formula | C17 H20 O3 |
| SMILES | O(c1cc2c(cc1)cc(cc2)[C@H](C)C(=O)OCCC)C |
| Title of publication | Multi odd–even effects on cell parameters, melting points, and optical properties of chiral crystal solids based on S-naproxen |
| Authors of publication | Tang, Gui-Mei; Wang, Jin-Hua; Zhao, Chao; Wang, Yong-Tao; Cui, Yue-Zhi; Cheng, Fei-Yue; Ng, Seik Weng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 38 |
| Pages of publication | 7258 |
| a | 5.6809 ± 0.0012 Å |
| b | 8.0485 ± 0.0017 Å |
| c | 33.742 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1542.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1393 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221754.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221754.cif |
| 171011 | 2015-12-09 | cif/ Updating files of 7221751, 7221752, 7221753, 7221754, 7221755, 7221756 Original log message: Adding full bibliography for 7221751--7221756.cif. |
7221754.cif |
| 153326 | 2015-08-11 | cif/ Adding structures of 7221751, 7221752, 7221753, 7221754, 7221755, 7221756 via cif-deposit CGI script. |
7221754.cif |
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Users of the data should acknowledge the original authors of the
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