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Information card for entry 2232703
Preview
| Coordinates | 2232703.cif |
|---|---|
| Structure factors | 2232703.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-<i>tert</i>-Butyl 3-ethyl 1-isopropyl-4,5,6,7-tetrahydro-1<i>H</i>- pyrazolo[4,3-<i>c</i>]pyridine-3,5-dicarboxylate |
|---|---|
| Formula | C17 H27 N3 O4 |
| Calculated formula | C17 H27 N3 O4 |
| SMILES | O=C(OCC)c1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C(C)C |
| Title of publication | 5-<i>tert</i>-Butyl 3-ethyl 1-isopropyl-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine-3,5-dicarboxylate |
| Authors of publication | Guo, Huan-Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3239 |
| a | 13.017 ± 0.003 Å |
| b | 12.771 ± 0.003 Å |
| c | 11.952 ± 0.003 Å |
| α | 90° |
| β | 115.76 ± 0.003° |
| γ | 90° |
| Cell volume | 1789.4 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2232703.cif 2232703.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232703.cif 2232703.hkl |
| 181249 | 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 2/23/27. |
2232703.cif 2232703.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. |
2232703.cif 2232703.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232703.cif 2232703.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. | 2232703.cif 2232703.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232703.cif 2232703.hkl |
| 31581 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232703 via cif-deposit CGI script. |
2232703.cif |
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Users of the data should acknowledge the original authors of the
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