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Information card for entry 2018560
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| Coordinates | 2018560.cif |
|---|---|
| Structure factors | 2018560.hkl |
| Original IUCr paper | HTML |
| Chemical name | racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate |
|---|---|
| Formula | C17 H19 N O2 S |
| Calculated formula | C17 H19 N O2 S |
| SMILES | s1c2ccccc2cc1C1=C[C@@H]2[NH2+][C@H](C1)CC2.[O-]C(=O)C.s1c2ccccc2cc1C1=C[C@H]2[NH2+][C@@H](C1)CC2.[O-]C(=O)C |
| Title of publication | Enantiomerically pure (1<i>S</i>,5<i>R</i>) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate |
| Authors of publication | Frøstrup, Brian; Peters, Dan; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o298 - o301 |
| a | 13.316 ± 0.003 Å |
| b | 14.195 ± 0.003 Å |
| c | 9.02 ± 0.002 Å |
| α | 90° |
| β | 115.775 ± 0.011° |
| γ | 90° |
| Cell volume | 1535.3 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018560.cif 2018560.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018560.cif 2018560.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018560.cif 2018560.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. | 2018560.cif 2018560.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018560.cif 2018560.hkl |
| 65797 | 2012-09-06 | cif/ Adding structures of 2018560, 2018561 via cif-deposit CGI script. |
2018560.cif |
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Users of the data should acknowledge the original authors of the
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