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Information card for entry 2236198
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| Coordinates | 2236198.cif |
|---|---|
| Structure factors | 2236198.hkl |
| Original IUCr paper | HTML |
| Common name | 7-norbornyl <i>p</i>-bromobenzoate |
|---|---|
| Chemical name | Bicyclo[2.2.1]hept-7-yl <i>p</i>-bromobenzoate |
| Formula | C14 H15 Br O2 |
| Calculated formula | C14 H15 Br O2 |
| SMILES | O=C(OC1C2CCC1CC2)c1ccc(Br)cc1 |
| Title of publication | Bicyclo[2.2.1]hept-7-yl <i>p</i>-bromobenzoate |
| Authors of publication | Lloyd, Barry A.; Arif, Atta M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3086 - o3087 |
| a | 11.7401 ± 0.0002 Å |
| b | 6.3767 ± 0.0001 Å |
| c | 17.7462 ± 0.0003 Å |
| α | 90° |
| β | 109.584 ± 0.001° |
| γ | 90° |
| Cell volume | 1251.68 ± 0.04 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0527 |
| Weighted residual factors for all reflections included in the refinement | 0.0552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236198.cif 2236198.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. |
2236198.cif 2236198.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236198.cif 2236198.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. | 2236198.cif 2236198.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236198.cif 2236198.hkl |
| 69765 | 2012-12-21 | cif/ Adding structures of 2236198 via cif-deposit CGI script. |
2236198.cif |
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Users of the data should acknowledge the original authors of the
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