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Information card for entry 8101679
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| Coordinates | 8101679.cif |
|---|---|
| External links | PubChem |
| Chemical name | methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3,4-tetrahydronaphthalene-2-carboxylate |
|---|---|
| Formula | C18 H16 O3 |
| Calculated formula | C18 H16 O3 |
| SMILES | O1[C@@H]2[C@H]([C@@H](c3c([C@H]12)cccc3)c1ccccc1)C(=O)OC.O1[C@H]2[C@@H]([C@H](c3c([C@@H]12)cccc3)c1ccccc1)C(=O)OC |
| Title of publication | Crystal structure of methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3, 4-tetrahydronaphthalene-2-carboxylate, C~18~H~16~O~3~ |
| Authors of publication | K. Peters; E.-M. Peters; F. Rebien; T. Linker |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 17 - 18 |
| a | 14.954 ± 0.003 Å |
| b | 8.088 ± 0.002 Å |
| c | 11.973 ± 0.002 Å |
| α | 90° |
| β | 93.5 ± 0.01° |
| γ | 90° |
| Cell volume | 1445.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1113 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.2238 |
| Weighted residual factors for all reflections included in the refinement | 0.2487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
8101679.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. |
8101679.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101679.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101679.cif |
| 12418 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101679 via cif-deposit CGI script. |
8101679.cif |
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Users of the data should acknowledge the original authors of the
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