Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021783
Preview
| Coordinates | 2021783.cif |
|---|---|
| Structure factors | 2021783.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methyl-7-(5-methylisoxazol-3-yl)cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane) |
|---|---|
| Formula | C16 H26 N2 O5 |
| Calculated formula | C16 H26 N2 O5 |
| SMILES | O1OCN(c2noc(c2)C)COOC21[C@@H](CC[C@H](C2)C)C(C)C |
| Title of publication | How the oxazole fragment influences the conformation of the tetraoxazocane ring in a cyclohexanespiro-3'-(1,2,4,5,7-tetraoxazocane): single-crystal X-ray and theoretical study |
| Authors of publication | Khalilov, Leonard M.; Mescheryakova, Ekaterina S.; Bikmukhametov, Kamil Sh.; Makhmudiyarova, Nataliya N.; Shangaraev, Kamil R.; Tulyabaev, Arthur R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| a | 6.4074 ± 0.0004 Å |
| b | 8.1772 ± 0.0008 Å |
| c | 16.3291 ± 0.0009 Å |
| α | 90° |
| β | 99.241 ± 0.005° |
| γ | 90° |
| Cell volume | 844.45 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218907 (current) | 2019-09-28 | cif/ hkl/ Adding structures of 2021783 via cif-deposit CGI script. |
2021783.cif 2021783.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.