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Information card for entry 2237601
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| Coordinates | 2237601.cif |
|---|---|
| Structure factors | 2237601.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one |
|---|---|
| Formula | C18 H25 Br O |
| Calculated formula | C18 H25 Br O |
| SMILES | Brc1c(c(C(=O)C)cc2c1C(C(CC2(C)C)C)(C)C)C |
| Title of publication | 1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN |
| Authors of publication | Kuhlich, Paul; Emmerling, Franziska; Kraus, Werner; Nehls, Irene; Piechotta, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o545 |
| a | 35.007 ± 0.008 Å |
| b | 19.76 ± 0.005 Å |
| c | 24.826 ± 0.01 Å |
| α | 90° |
| β | 127.681 ± 0.006° |
| γ | 90° |
| Cell volume | 13591 ± 7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1448 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237601.cif 2237601.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. |
2237601.cif 2237601.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237601.cif 2237601.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237601.cif 2237601.hkl |
| 85332 | 2013-05-07 | cif/ Adding structures of 2237601 via cif-deposit CGI script. |
2237601.cif |
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Users of the data should acknowledge the original authors of the
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