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Information card for entry 8102008
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| Coordinates | 8102008.cif |
|---|---|
| External links | PubChem |
| Chemical name | rel-(3aR,6aS)-6-methyl-3,6a-diphenyl-3a,4,6,6a-tetrahydro- isoxazolo[5,4-c]isoxazole |
|---|---|
| Formula | C17 H16 N2 O2 |
| Calculated formula | C17 H16 N2 O2 |
| SMILES | O1N=C([C@H]2[C@@]1(N(OC2)C)c1ccccc1)c1ccccc1.O1N=C([C@@H]2[C@]1(N(OC2)C)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of rel-(3aR,6aS)-6-methyl-3,6a-di-phenyl-3a,4,6, 6a-tetrahydro-isoxazolo[5,4-c]isoxazole, C~17~H~16~N~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 | 349 - 351 |
| a | 5.6406 ± 0.0008 Å |
| b | 30.292 ± 0.004 Å |
| c | 16.925 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2891.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.136 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.1927 |
| Weighted residual factors for all reflections included in the refinement | 0.2355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
8102008.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. |
8102008.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102008.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102008.cif |
| 12747 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102008 via cif-deposit CGI script. |
8102008.cif |
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