Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020813
Preview
| Coordinates | 2020813.cif |
|---|---|
| Structure factors | 2020813.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (5<i>R</i>,8<i>S</i>)-8-<i>tert</i>-Butyl-7-methoxy-8-methyl-9-oxa-6-azaspiro[4.5]decan-2,10-dione |
|---|---|
| Formula | C14 H21 N O4 |
| Calculated formula | C14 H21 N O4 |
| SMILES | [C@]1(OC(=O)[C@@]2(N=C1OC)CCC(=O)C2)(C)C(C)(C)C |
| Title of publication | Conformational study of the 3,6-dihydro-2<i>H</i>-1,4-oxazin-2-one fragment in 8-<i>tert</i>-butyl-7-methoxy-8-methyl-9-oxa-6-azaspiro[4.5]decane-2,10-dione stereoisomers |
| Authors of publication | Żesławska, Ewa; Jakubowska, Anna; Nitek, Wojciech |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 556 - 562 |
| a | 8.7136 ± 0.0002 Å |
| b | 6.3606 ± 0.0002 Å |
| c | 13.3613 ± 0.0003 Å |
| α | 90° |
| β | 100.22 ± 0.002° |
| γ | 90° |
| Cell volume | 728.78 ± 0.03 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020813.cif 2020813.hkl |
| 199097 | 2017-07-25 | cif/ hkl/ Adding structures of 2020813, 2020814 via cif-deposit CGI script. |
2020813.cif 2020813.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.