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Information card for entry 2228502
Preview
| Coordinates | 2228502.cif |
|---|---|
| Structure factors | 2228502.hkl |
| Original IUCr paper | HTML |
| Chemical name | Phenyl 3,5-di-<i>tert</i>-butyl-2-hydroxybenzoate |
|---|---|
| Formula | C21 H26 O3 |
| Calculated formula | C21 H26 O3 |
| SMILES | O=C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)Oc1ccccc1 |
| Title of publication | Phenyl 3,5-di-<i>tert</i>-butyl-2-hydroxybenzoate |
| Authors of publication | Carreño, Alexander; Preite, Marcelo; Manriquez, Juan Manuel; Vega, Andrés; Chavez, Ivonne |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3290 |
| a | 10.5691 ± 0.0011 Å |
| b | 12.259 ± 0.0013 Å |
| c | 15.0534 ± 0.0016 Å |
| α | 96.4 ± 0.002° |
| β | 93.813 ± 0.002° |
| γ | 92.728 ± 0.002° |
| Cell volume | 1931 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228502.cif 2228502.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228502.cif 2228502.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228502.cif 2228502.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. | 2228502.cif 2228502.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228502.cif 2228502.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228502.cif 2228502.hkl |
| 5794 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228502, 2228503, 2228504, 2228505, 2228506, 2228507, 2228508, 2228509, 2228510, 2228511 via cif-deposit CGI script. |
2228502.cif |
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Users of the data should acknowledge the original authors of the
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