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Information card for entry 1508481
Preview
| Coordinates | 1508481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H12 Cl N O S |
|---|---|
| Calculated formula | C13 H12 Cl N O S |
| SMILES | s1c(N)c(cc1CC)C(=O)c1c(Cl)cccc1 |
| Title of publication | Crystal and Molecular Structures of Two 2-Aminothiophene Derivatives |
| Authors of publication | Open; Access; Kubicki, Maciej; Dutkiewicz, Grzegorz; Yathirajan, Hemmige S.; Dawar, Pankaj; Ramesha, Andagar R.; Dayananda, Alaloor S. |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 1058 - 1066 |
| a | 10.3738 ± 0.0007 Å |
| b | 10.8501 ± 0.0007 Å |
| c | 11.8301 ± 0.0009 Å |
| α | 90° |
| β | 98.615 ± 0.007° |
| γ | 90° |
| Cell volume | 1316.53 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0882 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1763 |
| Weighted residual factors for all reflections included in the refinement | 0.1929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508481.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508481.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508481.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508481.cif |
| 69308 | 2012-12-08 | cif/ Adding structures of 1508481 via cif-deposit CGI script. |
1508481.cif |
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Users of the data should acknowledge the original authors of the
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