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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 |
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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 |
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