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Information card for entry 2238474
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| Coordinates | 2238474.cif |
|---|---|
| Structure factors | 2238474.hkl |
| Original IUCr paper | HTML |
| Chemical name | (+)-(<i>S</i>)-<i>N</i>-[(1-Benzothiophen-2-yl)methylidene]-1-(naphthalen-1-yl)ethylamine |
|---|---|
| Formula | C21 H17 N S |
| Calculated formula | C21 H17 N S |
| SMILES | C[C@@H](c1cccc2c1cccc2)/N=C/c1cc2c(s1)cccc2 |
| Title of publication | (+)-(<i>S</i>)-<i>N</i>-[(1-Benzothiophen-2-yl)methylidene]-1-(naphthalen-1-yl)ethylamine |
| Authors of publication | Hernández-Téllez, Guadalupe; Portillo-Moreno, Oscar; Gutiérrez, René; Rios-Merino, Francisco J.; Mendoza, Angel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1480 |
| a | 5.6423 ± 0.0003 Å |
| b | 8.0808 ± 0.0004 Å |
| c | 36.3864 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1659.01 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238474.cif 2238474.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. |
2238474.cif 2238474.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238474.cif 2238474.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238474.cif 2238474.hkl |
| 88594 | 2013-10-02 | cif/ Adding structures of 2238474 via cif-deposit CGI script. |
2238474.cif |
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