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Information card for entry 2017858
Preview
| Coordinates | 2017858.cif |
|---|---|
| Structure factors | 2017858.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-[(4-Fluorophenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol |
|---|---|
| Formula | C17 H13 F N2 O3 |
| Calculated formula | C17 H13 F N2 O3 |
| SMILES | Fc1ccc(C(n2cncc2)c2c(O)cc3OCOc3c2)cc1 |
| Title of publication | 6-[(4-Fluorophenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol and 6-[(4-methoxyphenyl)(1<i>H</i>-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol |
| Authors of publication | Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Neves, M. A. C.; Sá e Melo, M. L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o499 - o502 |
| a | 7.5621 ± 0.0002 Å |
| b | 24.0471 ± 0.0006 Å |
| c | 8.8524 ± 0.0002 Å |
| α | 90° |
| β | 111.966 ± 0.001° |
| γ | 90° |
| Cell volume | 1492.92 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0728 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2017858.cif 2017858.hkl |
| 180847 | 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 2/01/78. |
2017858.cif 2017858.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. |
2017858.cif 2017858.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017858.cif 2017858.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. | 2017858.cif 2017858.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017858.cif 2017858.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017858.cif 2017858.hkl |
| 4166 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017858 via cif-deposit CGI script. |
2017858.cif |
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Users of the data should acknowledge the original authors of the
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