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Information card for entry 2240342
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| Coordinates | 2240342.cif |
|---|---|
| Structure factors | 2240342.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[(Cyanoimino)(methylsulfanyl)methyl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
|---|---|
| Formula | C14 H15 N5 O S |
| Calculated formula | C14 H15 N5 O S |
| SMILES | S(C(=N\C#N)\NC1C(=O)N(N(C=1C)C)c1ccccc1)C |
| Title of publication | Crystal structure of 4-{[(cyanoimino)(methylsulfanyl)methyl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
| Authors of publication | Elgemeie, Galal H.; Abouzeid, Mamdouh; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 104 - 106 |
| a | 7.362 ± 0.0002 Å |
| b | 11.9369 ± 0.0004 Å |
| c | 16.6755 ± 0.0005 Å |
| α | 90° |
| β | 100.191 ± 0.003° |
| γ | 90° |
| Cell volume | 1442.31 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240342.cif 2240342.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240342.cif 2240342.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240342.cif 2240342.hkl |
| 129069 | 2014-12-26 | cif/ hkl/ Adding structures of 2240342 via cif-deposit CGI script. |
2240342.cif 2240342.hkl |
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Users of the data should acknowledge the original authors of the
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