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Information card for entry 7051669
Preview
| Coordinates | 7051669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Bis-((S)-napthalenylethyl)thiourea |
|---|---|
| Formula | C27 H30 N2 O S2 |
| Calculated formula | C27 H30 N2 O S2 |
| SMILES | S=C(N[C@H](c1c2c(cccc2)ccc1)C)N[C@H](c1c2ccccc2ccc1)C.S(=O)(C)C |
| Title of publication | Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres |
| Authors of publication | Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2009 |
| Journal volume | 33 |
| Journal issue | 4 |
| Pages of publication | 793 |
| a | 17.0684 ± 0.0015 Å |
| b | 8.0774 ± 0.0007 Å |
| c | 18.8459 ± 0.0017 Å |
| α | 90° |
| β | 109.117 ± 0.002° |
| γ | 90° |
| Cell volume | 2455 ± 0.4 Å3 |
| Cell temperature | 396 ± 2 K |
| Ambient diffraction temperature | 396 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
7051669.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051669.cif |
| 180070 | 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 7/05/16. |
7051669.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051669.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051669.cif |
| 1161 | 2010-05-08 | cif/7/ Adding data from New-J-Chem-2009/. |
7051669.cif |
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Users of the data should acknowledge the original authors of the
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