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Information card for entry 2226612
Preview
| Coordinates | 2226612.cif |
|---|---|
| Structure factors | 2226612.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl- 3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine |
|---|---|
| Formula | C32 H27 Cl2 N3 |
| Calculated formula | C32 H27 Cl2 N3 |
| SMILES | [C@@H]1([C@@H]2CN(CC(=C\c3c(cccc3)Cl)/C2=NN1c1ccccc1)Cc1ccccc1)c1c(cccc1)Cl.[C@H]1([C@H]2CN(CC(=C\c3c(cccc3)Cl)/C2=NN1c1ccccc1)Cc1ccccc1)c1c(cccc1)Cl |
| Title of publication | (7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine |
| Authors of publication | Karthikeyan, N. S.; Mahesh, B. Uma; Sathiyanarayanan, K.; Raghavaiah, P.; Rathore, R. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1734 |
| a | 13.7117 ± 0.0007 Å |
| b | 15.4451 ± 0.0006 Å |
| c | 13.6896 ± 0.0009 Å |
| α | 90° |
| β | 113.135 ± 0.007° |
| γ | 90° |
| Cell volume | 2666 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1349 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.832 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226612.cif 2226612.hkl |
| 181187 | 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 2/22/66. |
2226612.cif 2226612.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. |
2226612.cif 2226612.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226612.cif 2226612.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. | 2226612.cif 2226612.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226612.cif 2226612.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. |
2226612.cif 2226612.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226612.cif |
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Users of the data should acknowledge the original authors of the
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