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Information card for entry 2239134
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| Coordinates | 2239134.cif |
|---|---|
| Structure factors | 2239134.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 2-[2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate dimethylformamide monosolvate |
|---|---|
| Formula | C30 H37 N5 O3 S |
| Calculated formula | C30 H37 N5 O3 S |
| SMILES | O=CN(C)C.CCOC(=O)c1sc(nc1C)N/N=C1\[C@H]2CCC[C@@H]1[C@@H](N[C@@H]2c1ccccc1)c1ccccc1.O=CN(C)C.CCOC(=O)c1sc(nc1C)N/N=C1\[C@@H]2CCC[C@H]1[C@H](N[C@H]2c1ccccc1)c1ccccc1 |
| Title of publication | Ethyl 2-[2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate dimethylformamide monosolvate |
| Authors of publication | Jothivel, S.; Kabilan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o68 - o69 |
| a | 12.7 ± 0.005 Å |
| b | 19.427 ± 0.005 Å |
| c | 13.203 ± 0.005 Å |
| α | 90° |
| β | 115.249 ± 0.005° |
| γ | 90° |
| Cell volume | 2946.3 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239134.cif 2239134.hkl |
| 181310 | 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 2/23/91. |
2239134.cif 2239134.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. |
2239134.cif 2239134.hkl |
| 105023 | 2014-03-11 | cif/ hkl/ Adding structures of 2239134 via cif-deposit CGI script. |
2239134.cif 2239134.hkl |
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