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Information card for entry 2231134
Preview
| Coordinates | 2231134.cif |
|---|---|
| Structure factors | 2231134.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-[(1,3-Benzodioxol-5-ylmethylidene)amino]-4,5,6,7-tetrahydro-1- benzothiophene-3-carbonitrile |
|---|---|
| Formula | C17 H14 N2 O2 S |
| Calculated formula | C17 H14 N2 O2 S |
| SMILES | s1c(/N=C/c2cc3OCOc3cc2)c(c2c1CCCC2)C#N |
| Title of publication | 2-[(1,3-Benzodioxol-5-ylmethylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Authors of publication | Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2162 |
| a | 10.945 ± 0.0003 Å |
| b | 10.9895 ± 0.0003 Å |
| c | 13.5749 ± 0.0003 Å |
| α | 99.409 ± 0.001° |
| β | 109.707 ± 0.001° |
| γ | 92.854 ± 0.001° |
| Cell volume | 1506.77 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231134.cif 2231134.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231134.cif 2231134.hkl |
| 181233 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231134.cif 2231134.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231134.cif 2231134.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231134.cif 2231134.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231134.cif 2231134.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231134.cif 2231134.hkl |
| 27041 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231134 via cif-deposit CGI script. |
2231134.cif |
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Users of the data should acknowledge the original authors of the
structural data.