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Information card for entry 7053088
Preview
| Coordinates | 7053088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3-Bis(S)1,2,3,4-tetrahydronaphtalen-1-yl)urea |
|---|---|
| Formula | C21 H24 N2 O |
| Calculated formula | C21 H24 N2 O |
| SMILES | O=C(N[C@H]1CCCc2ccccc12)N[C@H]1CCCc2ccccc12 |
| Title of publication | Recognition of chiral carboxylates by 1,3-disubstituted thioureas with 1-arylethyl scaffolds |
| Authors of publication | Trejo-Huizar, Karla Elisa; Ortiz-Rico, Ricardo; Peña-González, María de los Angeles; Hernández-Rodríguez, Marcos |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 9 |
| Pages of publication | 2610 |
| a | 8.925 ± 0.003 Å |
| b | 7.601 ± 0.002 Å |
| c | 26.621 ± 0.008 Å |
| α | 90° |
| β | 92.886 ± 0.004° |
| γ | 90° |
| Cell volume | 1803.6 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053088.cif |
| 180084 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30. |
7053088.cif |
| 87717 | 2013-08-27 | cif/ Adding structures of 7053088 via cif-deposit CGI script. |
7053088.cif |
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Users of the data should acknowledge the original authors of the
structural data.