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Information card for entry 2237774
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| Coordinates | 2237774.cif |
|---|---|
| Structure factors | 2237774.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>R</i>,2<i>S</i>,4<i>S</i>,4a<i>S</i>,8<i>S</i>,8a<i>S</i>)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1<i>H</i>- 4a,1-(epoxymethano)naphthalen-2-yl acetate |
|---|---|
| Formula | C15 H20 O5 |
| Calculated formula | C15 H20 O5 |
| SMILES | CC(=O)O[C@H]1C[C@H](O)[C@]23[C@@]([C@H]1C(=O)O2)(C)[C@@H](C)CC=C3 |
| Title of publication | (1<i>R</i>,2<i>S</i>,4<i>S</i>,4a<i>S</i>,8<i>S</i>,8a<i>S</i>)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1<i>H</i>-4a,1-(epoxymethano)naphthalen-2-yl acetate |
| Authors of publication | Selaïmia-Ferdjani, Ouassila; Bidjou-Haiour, Chahra; Planchat, Aurelien; Pipelier, Muriel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o938 - o939 |
| a | 10.3312 ± 0.001 Å |
| b | 7.1692 ± 0.0008 Å |
| c | 10.8502 ± 0.0006 Å |
| α | 90° |
| β | 115.958 ± 0.005° |
| γ | 90° |
| Cell volume | 722.56 ± 0.12 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.84 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237774.cif 2237774.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237774.cif 2237774.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237774.cif 2237774.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237774.cif 2237774.hkl |
| 86438 | 2013-07-11 | cif/ Adding structures of 2237774 via cif-deposit CGI script. |
2237774.cif |
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Users of the data should acknowledge the original authors of the
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