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Information card for entry 2018217
Preview
| Coordinates | 2018217.cif |
|---|---|
| Structure factors | 2018217.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(2,4-difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol‒ 2-hydroxybenzoic acid (1/1) |
|---|---|
| Formula | C20 H18 F2 N6 O4 |
| Calculated formula | C20 H18 F2 N6 O4 |
| SMILES | C(O)(c1c(F)cc(F)cc1)(Cn1ncnc1)Cn1ncnc1.O=C(O)c1c(O)cccc1 |
| Title of publication | A 1:1 cocrystal of fluconazole with salicylic acid |
| Authors of publication | Kastelic, Jože; Lah, Nina; Kikelj, Danijel; Leban, Ivan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o370 - o372 |
| a | 6.8522 ± 0.0002 Å |
| b | 10.558 ± 0.0004 Å |
| c | 14.3009 ± 0.0006 Å |
| α | 82.862 ± 0.003° |
| β | 84.892 ± 0.002° |
| γ | 86.091 ± 0.003° |
| Cell volume | 1020.8 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018217.cif 2018217.hkl |
| 180851 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018217.cif 2018217.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018217.cif 2018217.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018217.cif 2018217.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. | 2018217.cif 2018217.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018217.cif 2018217.hkl |
| 27594 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018217 via cif-deposit CGI script. |
2018217.cif |
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Users of the data should acknowledge the original authors of the
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