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Information card for entry 2231248
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| Coordinates | 2231248.cif |
|---|---|
| Structure factors | 2231248.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-(3a,8a-dimethyl-4-oxodecahydroazulen-6-yl)acrylate |
|---|---|
| Formula | C16 H24 O3 |
| Calculated formula | C16 H24 O3 |
| SMILES | COC(=O)C(=C)[C@@H]1CC[C@@]2([C@@](C(=O)C1)(C)CCC2)C |
| Title of publication | Methyl 2-(3a,8a-dimethyl-4-oxodecahydroazulen-6-yl)acrylate |
| Authors of publication | Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Daran, Jean Claude; Akssira, Mohamed; Elhakmaoui, Ahmed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2187 - o2188 |
| a | 6.6954 ± 0.0003 Å |
| b | 6.9447 ± 0.0003 Å |
| c | 31.6168 ± 0.0018 Å |
| α | 90° |
| β | 90.095 ± 0.007° |
| γ | 90° |
| Cell volume | 1470.1 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 179.9 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231248.cif 2231248.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. |
2231248.cif 2231248.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231248.cif 2231248.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231248.cif 2231248.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231248.cif 2231248.hkl |
| 27162 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231248 via cif-deposit CGI script. |
2231248.cif |
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Users of the data should acknowledge the original authors of the
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