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Information card for entry 2235792
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| Coordinates | 2235792.cif |
|---|---|
| Structure factors | 2235792.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate |
|---|---|
| Formula | C16 H24 O3 |
| Calculated formula | C16 H24 O3 |
| SMILES | C1[C@@H](CC[C@]2(CCC(=O)[C@H]([C@H]12)C)C)C(=C)C(=O)OC |
| Title of publication | Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate |
| Authors of publication | Tebbaa, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Barkaoui, Latifa; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2391 |
| a | 7.3359 ± 0.0001 Å |
| b | 7.3359 ± 0.0001 Å |
| c | 54.7419 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2945.96 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235792.cif 2235792.hkl |
| 181279 | 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 2/23/57. |
2235792.cif 2235792.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. |
2235792.cif 2235792.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235792.cif 2235792.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. | 2235792.cif 2235792.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235792.cif 2235792.hkl |
| 65819 | 2012-09-06 | cif/ Adding structures of 2235792 via cif-deposit CGI script. |
2235792.cif |
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Users of the data should acknowledge the original authors of the
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