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Information card for entry 2239859
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| Coordinates | 2239859.cif |
|---|---|
| Structure factors | 2239859.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(4-Methoxystyryl)-2,3-dihydro-1<i>H</i>-perimidine acetonitrile monosolvate |
|---|---|
| Formula | C22 H21 N3 O |
| Calculated formula | C22 H21 N3 O |
| SMILES | O(c1ccc(cc1)/C=C/C1Nc2cccc3cccc(N1)c23)C.N#CC |
| Title of publication | Crystal structure of (<i>E</i>)-2-(4-methoxystyryl)-2,3-dihydro-1<i>H</i>-perimidine acetonitrile monosolvate |
| Authors of publication | Manimekalai, A.; Vijayalakshmi, N.; Selvanayagam, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o959 |
| a | 7.8128 ± 0.0007 Å |
| b | 8.4641 ± 0.0007 Å |
| c | 14.7427 ± 0.0014 Å |
| α | 79.513 ± 0.007° |
| β | 83.861 ± 0.007° |
| γ | 77.076 ± 0.007° |
| Cell volume | 932.11 ± 0.15 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239859.cif 2239859.hkl |
| 181317 | 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 2/23/98. |
2239859.cif 2239859.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. |
2239859.cif 2239859.hkl |
| 121841 | 2014-08-10 | cif/ hkl/ Adding structures of 2239859 via cif-deposit CGI script. |
2239859.cif 2239859.hkl |
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