Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242219
Preview
| Coordinates | 2242219.cif |
|---|---|
| Structure factors | 2242219.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-(Ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) |
|---|---|
| Formula | C18 H18 I2 N2 O2 |
| Calculated formula | C18 H18 I2 N2 O2 |
| SMILES | Ic1cc2c(OCN(CCN3COc4c(C3)cc(I)cc4)C2)cc1 |
| Title of publication | C—I···N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3'-(ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) |
| Authors of publication | Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 664 - 666 |
| a | 20.42 ± 0.0009 Å |
| b | 5.9477 ± 0.0002 Å |
| c | 17.8414 ± 0.0008 Å |
| α | 90° |
| β | 123.607 ± 0.003° |
| γ | 90° |
| Cell volume | 1804.69 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199184 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242219 via cif-deposit CGI script. |
2242219.cif 2242219.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.