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Information card for entry 2230219
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| Coordinates | 2230219.cif |
|---|---|
| Structure factors | 2230219.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanol |
|---|---|
| Formula | C17 H26 O |
| Calculated formula | C17 H25 O |
| Title of publication | (3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanol: a possible metabolite of the synthetic musk fragrance AHTN |
| Authors of publication | Faust, Rüdiger; Nauroozi, Djawed; Bruhn, Clemens; Koch, Britta; Kuhlich, Paul; Piechotta, Christian; Nehls, Irene |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1462 - o1463 |
| a | 17.6364 ± 0.0007 Å |
| b | 29.0183 ± 0.0015 Å |
| c | 11.6701 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5972.5 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n 21 a |
| Hall space group symbol | P -2ac -2n |
| Residual factor for all reflections | 0.0727 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1649 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181224 (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 2/23/02. |
2230219.cif 2230219.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. |
2230219.cif 2230219.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230219.cif 2230219.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. | 2230219.cif 2230219.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230219.cif 2230219.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230219.cif 2230219.hkl |
| 22187 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230219 via cif-deposit CGI script. |
2230219.cif |
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Users of the data should acknowledge the original authors of the
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