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Information card for entry 2241148
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| Coordinates | 2241148.cif |
|---|---|
| Structure factors | 2241148.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene |
|---|---|
| Formula | C16 H19 I N2 O2 |
| Calculated formula | C16 H19 I N2 O2 |
| SMILES | c1(cc(cc(c1)I)C1=NC(CO1)(C)C)C1=NC(CO1)(C)C |
| Title of publication | Crystal structures of 1-bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene 0.15-hydrate and 3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene |
| Authors of publication | Stein, Timo; Hoffmann, Frank; Fröba, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1125 - 1131 |
| a | 9.6195 ± 0.0002 Å |
| b | 9.9759 ± 0.0002 Å |
| c | 17.2951 ± 0.0004 Å |
| α | 90° |
| β | 94.648 ± 0.001° |
| γ | 90° |
| Cell volume | 1654.23 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0182 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.0421 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241148.cif 2241148.hkl |
| 158396 | 2015-09-26 | cif/ hkl/ Adding structures of 2241147, 2241148 via cif-deposit CGI script. |
2241148.cif 2241148.hkl |
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Users of the data should acknowledge the original authors of the
structural data.