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Information card for entry 2235066
Preview
| Coordinates | 2235066.cif |
|---|---|
| Structure factors | 2235066.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl- 2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one |
|---|---|
| Formula | C23 H25 Br O4 |
| Calculated formula | C23 H25 Br O4 |
| SMILES | Brc1cc2c(OC3=C(C(=O)CC(C3)(C)C)C2C2=C(O)CC(CC2=O)(C)C)cc1 |
| Title of publication | 7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Fanwick, Phillip E.; Potgeiter, Herman |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1710 |
| a | 15.6869 ± 0.0004 Å |
| b | 11.0215 ± 0.0002 Å |
| c | 23.0217 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3980.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235066.cif 2235066.hkl |
| 181272 | 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 2/23/50. |
2235066.cif 2235066.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. |
2235066.cif 2235066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235066.cif 2235066.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. | 2235066.cif 2235066.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235066.cif 2235066.hkl |
| 61714 | 2012-07-05 | cif/ Adding structures of 2235066 via cif-deposit CGI script. |
2235066.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.