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Information card for entry 4101602
Preview
| Coordinates | 4101602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(benzo[d]thiazol-2-yl)-4-iodophenol |
|---|---|
| Formula | C13 H8 I N O S |
| Calculated formula | C13 H8 I N O S |
| SMILES | Ic1cc(c2sc3c(n2)cccc3)c(O)cc1 |
| Title of publication | Design, Selection, and Characterization of Thioflavin-Based Intercalation Compounds with Metal Chelating Properties for Application in Alzheimer's Disease |
| Authors of publication | Rodriguez-Rodriguez, Cristina; Sanchez de Groot, Natalia; Rimola, Albert; Alvarez-Larena, Angel; Lloveras, Vega; Vidal-Gancedo, Jose; Ventura, Salvador; Vendrell, Josep; Sodupe, Mariona; Gonzalez-Duarte, Pilar |
| Journal of publication | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Year of publication | 2009 |
| Journal volume | 131 |
| Journal issue | 4 |
| Pages of publication | 1436 - 1451 |
| a | 14.7636 ± 0.0015 Å |
| b | 4.7515 ± 0.0005 Å |
| c | 18.0167 ± 0.0017 Å |
| α | 90° |
| β | 106.323 ± 0.002° |
| γ | 90° |
| Cell volume | 1212.9 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101602.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101602.cif |
| 178762 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101602.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101602.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101602.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101602.cif |
| 916 | 2009-12-07 | cif/4/ Adding data from JACS-2009_4/. |
4101602.cif |
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Users of the data should acknowledge the original authors of the
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