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Information card for entry 2234066
Preview
| Coordinates | 2234066.cif |
|---|---|
| Structure factors | 2234066.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl 1-(4-chlorobenzyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate |
|---|---|
| Formula | C19 H17 Cl N2 O2 |
| Calculated formula | C19 H17 Cl N2 O2 |
| SMILES | Clc1ccc(Cn2nc(cc2C(=O)OCC)c2ccccc2)cc1 |
| Title of publication | Ethyl 1-(4-chlorobenzyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate |
| Authors of publication | Hao, Ben-Qian; Xu, Wei-Ren; Meng, Fan-Cui; Duan, Gui-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o877 |
| a | 8.1815 ± 0.001 Å |
| b | 10.4039 ± 0.0012 Å |
| c | 11.0969 ± 0.0013 Å |
| α | 109.981 ± 0.002° |
| β | 90.107 ± 0.002° |
| γ | 104.046 ± 0.002° |
| Cell volume | 857.43 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2234066.cif 2234066.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. |
2234066.cif 2234066.hkl |
| 181262 | 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 2/23/40. |
2234066.cif 2234066.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. |
2234066.cif 2234066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234066.cif 2234066.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. | 2234066.cif 2234066.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234066.cif 2234066.hkl |
| 51333 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234066 via cif-deposit CGI script. |
2234066.cif |
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Users of the data should acknowledge the original authors of the
structural data.