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Information card for entry 2236234
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| Coordinates | 2236234.cif |
|---|---|
| Structure factors | 2236234.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,5-Dimethyl-2-phenyl-4-[phenyl(pyridin-2-ylamino)methyl]-1<i>H</i>- pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C23 H22 N4 O |
| Calculated formula | C23 H22 N4 O |
| SMILES | O=C1N(c2ccccc2)N(C(=C1[C@H](c1ccccc1)Nc1ccccn1)C)C |
| Title of publication | 1,5-Dimethyl-2-phenyl-4-[phenyl(pyridin-2-ylamino)methyl]-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Krishnakumar, K.; Franklin, S.; Prabhu, G. Venkatesa; Balasubramanian, T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3193 |
| a | 5.701 ± 0.005 Å |
| b | 12.485 ± 0.005 Å |
| c | 26.736 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1903 ± 1.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236234.cif 2236234.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. |
2236234.cif 2236234.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236234.cif 2236234.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236234.cif 2236234.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236234.cif 2236234.hkl |
| 69803 | 2012-12-21 | cif/ Adding structures of 2236234 via cif-deposit CGI script. |
2236234.cif |
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Users of the data should acknowledge the original authors of the
structural data.