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Information card for entry 2238258
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| Coordinates | 2238258.cif |
|---|---|
| Structure factors | 2238258.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole |
|---|---|
| Formula | C12 H20 N4 O |
| Calculated formula | C12 H20 N4 O |
| SMILES | O([C@@]1(C[C@H]2CC[C@@]1(C2(C)C)C)c1[nH]nnn1)C |
| Title of publication | 5-[(1<i>R</i>,2<i>R</i>,4<i>R</i>)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-1<i>H</i>-tetrazole |
| Authors of publication | Bats, Jan W.; Schell, Peter; Engels, Joachim W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1028 |
| a | 13.298 ± 0.003 Å |
| b | 13.608 ± 0.004 Å |
| c | 14.356 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2597.9 ± 1.1 Å3 |
| Cell temperature | 194 ± 2 K |
| Ambient diffraction temperature | 194 ± 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 | 0.1135 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238258.cif 2238258.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. |
2238258.cif 2238258.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. |
2238258.cif 2238258.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238258.cif 2238258.hkl |
| 87519 | 2013-08-27 | cif/ Adding structures of 2238258 via cif-deposit CGI script. |
2238258.cif |
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Users of the data should acknowledge the original authors of the
structural data.