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Information card for entry 2019671
Preview
| Coordinates | 2019671.cif |
|---|---|
| Structure factors | 2019671.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>RS</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>)-3,5-Bis(4-fluorophenyl)-2,4-bis(pyridine-2-carbonyl)1-(pyridin-2-yl)cyclohexanol |
|---|---|
| Formula | C35 H27 F2 N3 O3 |
| Calculated formula | C35 H27 F2 N3 O3 |
| SMILES | [C@@]1(O)([C@H]([C@@H]([C@@H]([C@@H](C1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ncccc1.[C@]1(O)([C@@H]([C@H]([C@H]([C@H](C1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ccc(F)cc1)C(=O)c1ncccc1)c1ncccc1 |
| Title of publication | Three closely-related cyclohexanols (C~35~H~27~<i>X</i>~2~N~3~O~3~; <i>X</i> = F, Cl or Br): similar molecular structures but different crystal structures |
| Authors of publication | Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 953 - 959 |
| a | 21.8864 ± 0.0009 Å |
| b | 11.2268 ± 0.0004 Å |
| c | 24.267 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5962.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019671.cif 2019671.hkl |
| 180864 | 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 2/01/96. |
2019671.cif 2019671.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. |
2019671.cif 2019671.hkl |
| 126178 | 2014-11-03 | cif/ Updating files of 2019671, 2019672, 2019673 Original log message: Adding full bibliography for 2019671--2019673.cif. |
2019671.cif 2019671.hkl |
| 124381 | 2014-09-30 | cif/ hkl/ Adding structures of 2019671, 2019672, 2019673 via cif-deposit CGI script. |
2019671.cif 2019671.hkl |
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Users of the data should acknowledge the original authors of the
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