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Information card for entry 2236643
Preview
| Coordinates | 2236643.cif |
|---|---|
| Structure factors | 2236643.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Propan-2-yl <i>r</i>-4-(4-fluorophenyl)-3-hydroxy-<i>c</i>-6-methyl-2-phenyl- 4,5-dihydro-2<i>H</i>-indazole-<i>t</i>-5-carboxylate |
|---|---|
| Formula | C24 H23 F N2 O3 |
| Calculated formula | C24 H23 F N2 O3 |
| SMILES | CC(OC(=O)[C@H]1C(=Cc2c([C@@H]1c1ccc(cc1)F)c(O)n(n2)c1ccccc1)C)C.CC(OC(=O)[C@@H]1C(=Cc2c([C@H]1c1ccc(cc1)F)c(O)n(n2)c1ccccc1)C)C |
| Title of publication | Propan-2-yl <i>r</i>-4-(4-fluorophenyl)-3-hydroxy-<i>c</i>-6-methyl-2-phenyl-4,5-dihydro-2<i>H</i>-indazole-<i>t</i>-5-carboxylate |
| Authors of publication | Rizwana Begum, S.; Hema, R.; Pandiarajan, K.; Balasubramanian, Sridhar; Anitha, A. G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3021 - o3022 |
| a | 17.64 ± 0.001 Å |
| b | 11.0295 ± 0.0006 Å |
| c | 11.3791 ± 0.0006 Å |
| α | 90° |
| β | 99.133 ± 0.001° |
| γ | 90° |
| Cell volume | 2185.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0676 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236643.cif 2236643.hkl |
| 181288 | 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 2/23/66. |
2236643.cif 2236643.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. |
2236643.cif 2236643.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236643.cif 2236643.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. | 2236643.cif 2236643.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. |
2236643.cif 2236643.hkl |
| 70238 | 2012-12-21 | cif/ Adding structures of 2236643 via cif-deposit CGI script. |
2236643.cif |
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Users of the data should acknowledge the original authors of the
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