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Information card for entry 2230321
Preview
| Coordinates | 2230321.cif |
|---|---|
| Structure factors | 2230321.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate |
|---|---|
| Formula | C19 H16 Cl F N2 O2 |
| Calculated formula | C19 H16 Cl F N2 O2 |
| SMILES | Clc1ccc(cc1)Cn1nc(cc1C(=O)OCC)c1ccc(F)cc1 |
| Title of publication | Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate |
| Authors of publication | Ge, Yan Qing; Zhang, Ji Mei; Wang, Guang Liang; Xu, Hao; Shi, Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1387 |
| a | 8.267 ± 0.004 Å |
| b | 10.375 ± 0.005 Å |
| c | 11.368 ± 0.005 Å |
| α | 109.128 ± 0.007° |
| β | 93.269 ± 0.007° |
| γ | 104.842 ± 0.007° |
| Cell volume | 879.8 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2230321.cif 2230321.hkl |
| 181225 | 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 2/23/03. |
2230321.cif 2230321.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. |
2230321.cif 2230321.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230321.cif 2230321.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. | 2230321.cif 2230321.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230321.cif 2230321.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230321.cif 2230321.hkl |
| 22297 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230321 via cif-deposit CGI script. |
2230321.cif |
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Users of the data should acknowledge the original authors of the
structural data.