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Information card for entry 2228412
Preview
| Coordinates | 2228412.cif |
|---|---|
| Structure factors | 2228412.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (1<i>S</i>,3<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-2,2-Dichloro- 3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.0^1,3^]dodecane |
|---|---|
| Formula | C16 H24 Cl2 O |
| Calculated formula | C16 H24 Cl2 O |
| SMILES | [C@@]123C([C@@]1(CCCC([C@H]2[C@@H]1[C@@](CC3)(C)O1)(C)C)C)(Cl)Cl |
| Title of publication | (1<i>S</i>,3<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-2,2-Dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.0^1,3^]dodecane |
| Authors of publication | Benharref, Ahmed; El Ammari, Lahcen; Avignant, Daniel; Oudahmane, Abdelghani; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3125 |
| a | 8.4995 ± 0.0003 Å |
| b | 10.2461 ± 0.0004 Å |
| c | 18.1656 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1581.98 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228412.cif 2228412.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228412.cif 2228412.hkl |
| 181205 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228412.cif 2228412.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228412.cif 2228412.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228412.cif 2228412.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. | 2228412.cif 2228412.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228412.cif 2228412.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228412.cif 2228412.hkl |
| 5785 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228412, 2228413, 2228414, 2228415, 2228416, 2228417, 2228418, 2228419, 2228420, 2228421 via cif-deposit CGI script. |
2228412.cif |
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Users of the data should acknowledge the original authors of the
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