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Information card for entry 2226593
Preview
| Coordinates | 2226593.cif |
|---|---|
| Structure factors | 2226593.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>S</i>*,6<i>R</i>*,7<i>R</i>*)-6-Formyl-5-phenyl-7- propylperhydropyrazolo[1,2-<i>a</i>]pyrazol-1-one |
|---|---|
| Formula | C16 H20 N2 O2 |
| Calculated formula | C16 H20 N2 O2 |
| SMILES | CCC[C@H]1N2C(=O)CCN2[C@@H]([C@@H]1C=O)c1ccccc1.CCC[C@@H]1N2C(=O)CCN2[C@H]([C@H]1C=O)c1ccccc1 |
| Title of publication | (5<i>S</i>*,6<i>R</i>*,7<i>R</i>*)-6-Formyl-5-phenyl-7-propylperhydropyrazolo[1,2-<i>a</i>]pyrazol-1-one |
| Authors of publication | Yu, Jinlan; Zhang, Qingshan; Liu, Yanhong; Li, Yunzheng; Wu, Qinpei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1572 |
| a | 8.557 ± 0.002 Å |
| b | 13.839 ± 0.003 Å |
| c | 13.905 ± 0.003 Å |
| α | 60.5 ± 0.03° |
| β | 81.12 ± 0.03° |
| γ | 81.22 ± 0.03° |
| Cell volume | 1410.3 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181186 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/65. |
2226593.cif 2226593.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226593.cif 2226593.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226593.cif 2226593.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. | 2226593.cif 2226593.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226593.cif 2226593.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226593.cif 2226593.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226593.cif 2226593.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226593.cif |
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Users of the data should acknowledge the original authors of the
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