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Information card for entry 2229579
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| Coordinates | 2229579.cif |
|---|---|
| Structure factors | 2229579.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate |
|---|---|
| Formula | C11 H9 F2 N3 O2 |
| Calculated formula | C11 H9 F2 N3 O2 |
| SMILES | n1(nnc(c1)C(=O)OC)Cc1c(F)cccc1F |
| Title of publication | Methyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate |
| Authors of publication | Dong, Su-Lan; Cheng, Xiao-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o769 |
| a | 8.457 ± 0.0017 Å |
| b | 5.414 ± 0.0011 Å |
| c | 12.125 ± 0.002 Å |
| α | 90° |
| β | 92.28 ± 0.03° |
| γ | 90° |
| Cell volume | 554.72 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229579.cif 2229579.hkl |
| 181216 | 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 2/22/95. |
2229579.cif 2229579.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. |
2229579.cif 2229579.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229579.cif 2229579.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. | 2229579.cif 2229579.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229579.cif 2229579.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229579.cif 2229579.hkl |
| 19035 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229579 via cif-deposit CGI script. |
2229579.cif |
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Users of the data should acknowledge the original authors of the
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