Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102009
Preview
| Coordinates | 8102009.cif |
|---|---|
| External links | PubChem |
| Chemical name | rel-(3aR,4S 6aS)-4-chloromethyl-6-methyl-3,6a-diphenyl- 3a,4,6,6a-tetrahydro-isoxazolo[5,4-c]isoxazole |
|---|---|
| Formula | C18 H17 Cl N2 O2 |
| Calculated formula | C18 H17 Cl N2 O2 |
| SMILES | ClC[C@H]1ON([C@@]2(ON=C([C@H]12)c1ccccc1)c1ccccc1)C.ClC[C@@H]1ON([C@]2(ON=C([C@@H]12)c1ccccc1)c1ccccc1)C |
| Title of publication | Crystal structure of rel-(3aR,4S,6aS)-4-chloromethyl-6-methyl-3,6a- diphenyl-3a,4,6,6a-tetrahydro-isoxazolo-[5,4-c]isoxazole, C~18~H~17~ClN~2~O~2~ |
| Authors of publication | Frey, W.; Shiva, S.; Jäger, V. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 347 - 348 |
| a | 12.29 ± 0.0009 Å |
| b | 13.3249 ± 0.0012 Å |
| c | 10.4821 ± 0.0012 Å |
| α | 90° |
| β | 102.69 ± 0.01° |
| γ | 90° |
| Cell volume | 1674.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102009.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102009.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102009.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102009.cif |
| 12748 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102009 via cif-deposit CGI script. |
8102009.cif |
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.