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Information card for entry 2231028
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| Coordinates | 2231028.cif |
|---|---|
| Structure factors | 2231028.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Methylphenylsulfonyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C16 H16 N2 O2 S |
| Calculated formula | C16 H16 N2 O2 S |
| SMILES | S(=O)(=O)(N1N=CCC1c1ccccc1)c1ccc(C)cc1 |
| Title of publication | 1-(4-Methylphenylsulfonyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
| Authors of publication | Li, Jie; Zhao, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1898 |
| a | 19.2938 ± 0.0007 Å |
| b | 6.0438 ± 0.0002 Å |
| c | 12.9812 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1513.71 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231028.cif 2231028.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. |
2231028.cif 2231028.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231028.cif 2231028.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. | 2231028.cif 2231028.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231028.cif 2231028.hkl |
| 26920 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231028 via cif-deposit CGI script. |
2231028.cif |
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Users of the data should acknowledge the original authors of the
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