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Information card for entry 2240894
Preview
| Coordinates | 2240894.cif |
|---|---|
| Structure factors | 2240894.hkl |
| Original IUCr paper | HTML |
| Common name | 10,10-Dichloro-2,7,7,11-tetramethyl-3-oxatetracyclo[6.5.0.0^2,4^.0^9,11^]tridecane |
|---|---|
| Chemical name | (1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>)-3,3-Dichloro-8,9-epoxy-4,8,12,12-tetramethyltricyclo[5.5.0.0^2,4^]dodecane |
| Formula | C16 H24 Cl2 O |
| Calculated formula | C16 H24 Cl2 O |
| SMILES | [C@H]12[C@@H]3C([C@@]3(CC[C@H]1[C@]1([C@@H](CCC2(C)C)O1)C)C)(Cl)Cl |
| Title of publication | Crystal structure of (1<i>R</i>,2<i>S</i>,4<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>)-3,3-dichloro-8,9-epoxy-4,8,12,12-tetramethyltricyclo[5.5.0.0^2,4^]dodecane |
| Authors of publication | Benzalim, Ahmed; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o538 - o539 |
| a | 8.7706 ± 0.0005 Å |
| b | 10.5467 ± 0.0004 Å |
| c | 9.1639 ± 0.0005 Å |
| α | 90° |
| β | 115.71 ± 0.007° |
| γ | 90° |
| Cell volume | 763.75 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240894.cif 2240894.hkl |
| 139970 | 2015-07-04 | cif/ hkl/ Adding structures of 2240894 via cif-deposit CGI script. |
2240894.cif 2240894.hkl |
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Users of the data should acknowledge the original authors of the
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