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Information card for entry 2239302
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| Coordinates | 2239302.cif |
|---|---|
| Structure factors | 2239302.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone |
|---|---|
| Formula | C22 H19 N O S |
| Calculated formula | C22 H19 N O S |
| SMILES | O=C(c1c(/N=C/c2ccccc2)sc2c1CCCC2)c1ccccc1 |
| Title of publication | [2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Byrappa, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o507 - o508 |
| a | 8.7876 ± 0.00016 Å |
| b | 14.0091 ± 0.0003 Å |
| c | 14.412 ± 0.0002 Å |
| α | 90° |
| β | 94.8913 ± 0.0017° |
| γ | 90° |
| Cell volume | 1767.75 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239302.cif 2239302.hkl |
| 181312 | 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 2/23/93. |
2239302.cif 2239302.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. |
2239302.cif 2239302.hkl |
| 109243 | 2014-04-10 | cif/ hkl/ Adding structures of 2239302 via cif-deposit CGI script. |
2239302.cif 2239302.hkl |
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