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Information card for entry 2230398
Preview
| Coordinates | 2230398.cif |
|---|---|
| Structure factors | 2230398.hkl |
| Original IUCr paper | HTML |
| Common name | 4,4'-Difluoro-2,2'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)]}diphenol |
|---|---|
| Chemical name | 4-fluoro-2-({3-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzodiazol-1-yl}methyl)phenol |
| Formula | C21 H24 F2 N2 O2 |
| Calculated formula | C21 H24 F2 N2 O2 |
| SMILES | Fc1ccc(O)c(CN2CN([C@@H]3[C@@H]2CCCC3)Cc2c(O)ccc(F)c2)c1.Fc1ccc(O)c(CN2CN([C@H]3[C@H]2CCCC3)Cc2c(O)ccc(F)c2)c1 |
| Title of publication | 4,4'-Difluoro-2,2'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)]}diphenol |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1542 |
| a | 5.4605 ± 0.0001 Å |
| b | 12.4661 ± 0.0003 Å |
| c | 14.3363 ± 0.0004 Å |
| α | 108.053 ± 0.003° |
| β | 91.319 ± 0.002° |
| γ | 97.437 ± 0.002° |
| Cell volume | 917.98 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.95 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (current) | 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. |
2230398.cif 2230398.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. |
2230398.cif 2230398.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230398.cif 2230398.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. | 2230398.cif 2230398.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230398.cif 2230398.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230398.cif 2230398.hkl |
| 22380 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230398 via cif-deposit CGI script. |
2230398.cif |
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