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Information card for entry 2239609
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| Coordinates | 2239609.cif |
|---|---|
| Structure factors | 2239609.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone |
|---|---|
| Chemical name | {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone |
| Formula | C22 H18 N2 O3 S |
| Calculated formula | C22 H18 N2 O3 S |
| Title of publication | {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, H. S.; Byrappa, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o738 - o739 |
| a | 4.61595 ± 0.00013 Å |
| b | 17.6844 ± 0.0004 Å |
| c | 11.7068 ± 0.0003 Å |
| α | 90° |
| β | 91.285 ± 0.003° |
| γ | 90° |
| Cell volume | 955.39 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239609.cif 2239609.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239609.cif 2239609.hkl |
| 181315 | 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 2/23/96. |
2239609.cif 2239609.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. |
2239609.cif 2239609.hkl |
| 115026 | 2014-06-02 | cif/ hkl/ Adding structures of 2239609 via cif-deposit CGI script. |
2239609.cif 2239609.hkl |
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Users of the data should acknowledge the original authors of the
structural data.