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Information card for entry 2237320
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| Coordinates | 2237320.cif |
|---|---|
| Structure factors | 2237320.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca- 9-en-<i>anti</i>-11-yl 4-bromobenzoate |
|---|---|
| Formula | C19 H19 Br O2 |
| Calculated formula | C19 H19 Br O2 |
| SMILES | Brc1ccc(C(=O)OC2[C@H]3[C@@H]4[C@@H]5CC[C@H]([C@@H]4[C@@H]2C=C3)C5)cc1 |
| Title of publication | <i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-9-en-<i>anti</i>-11-yl 4-bromobenzoate |
| Authors of publication | Lloyd, Barry A.; Arif, Atta M.; Coots, Robert J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o202 - o203 |
| a | 13.2569 ± 0.0002 Å |
| b | 10.5045 ± 0.0002 Å |
| c | 12.2039 ± 0.0002 Å |
| α | 90° |
| β | 116.012 ± 0.0009° |
| γ | 90° |
| Cell volume | 1527.32 ± 0.05 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237320.cif 2237320.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. |
2237320.cif 2237320.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. | 2237320.cif 2237320.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237320.cif 2237320.hkl |
| 75331 | 2013-03-09 | cif/ Adding structures of 2237320 via cif-deposit CGI script. |
2237320.cif |
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Users of the data should acknowledge the original authors of the
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