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Information card for entry 4507983
Preview
| Coordinates | 4507983.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H62 N4 O6 |
|---|---|
| Calculated formula | C44 H62 N4 O6 |
| SMILES | COc1ccc2CCCC(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/c2c1c1c2C(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/CCCc2ccc1OC |
| Title of publication | Preparative Resolution of (±)-Bis-tetralone by Means of Autoseeded Preferential Crystallization Induced by Solvent Evaporation (ASPreCISE) |
| Authors of publication | Mahieux, J.; Sanselme, M.; Harthong, S.; Melan, C.; Aronica, C.; Guy, L.; Coquerel, G. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 3621 |
| a | 12.1738 ± 0.0005 Å |
| b | 12.1738 ± 0.0005 Å |
| c | 51.834 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6652.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0904 |
| Weighted residual factors for significantly intense reflections | 0.2157 |
| Weighted residual factors for all reflections included in the refinement | 0.2217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4507983.cif |
| 179615 | 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 4/50/79. |
4507983.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507983.cif |
| 87778 | 2013-08-27 | cif/ Adding structures of 4507983 via cif-deposit CGI script. |
4507983.cif |
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Users of the data should acknowledge the original authors of the
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