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Information card for entry 2235898
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| Coordinates | 2235898.cif |
|---|---|
| Structure factors | 2235898.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone |
|---|---|
| Formula | C11 H14 Cl4 O |
| Calculated formula | C11 H14 Cl4 O |
| SMILES | Cl[C@@]([C@H]1CC(=O)C(=CC1)C)(CC(Cl)(Cl)Cl)C |
| Title of publication | (<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone |
| Authors of publication | Boualy, Brahim; Harrad, Mohamed Anouar; El Firdoussi, Larbi; Ali, Mustapha Ait; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2451 - o2452 |
| a | 6.4976 ± 0.0006 Å |
| b | 13.3343 ± 0.0016 Å |
| c | 15.7648 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1365.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2235898.cif 2235898.hkl |
| 181280 | 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 2/23/58. |
2235898.cif 2235898.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. |
2235898.cif 2235898.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235898.cif 2235898.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235898.cif 2235898.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. | 2235898.cif 2235898.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235898.cif 2235898.hkl |
| 65974 | 2012-09-06 | cif/ Adding structures of 2235898 via cif-deposit CGI script. |
2235898.cif |
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Users of the data should acknowledge the original authors of the
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