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Information card for entry 2231422
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| Coordinates | 2231422.cif |
|---|---|
| Structure factors | 2231422.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-Hydroxy-5,5-dimethyl-2-(3-phenylprop-2-en-1-yl)cyclohex-2-en-1-one |
|---|---|
| Formula | C17 H20 O2 |
| Calculated formula | C17 H20 O2 |
| SMILES | O=C1CC(CC(=C1C/C=C/c1ccccc1)O)(C)C |
| Title of publication | (<i>E</i>)-3-Hydroxy-5,5-dimethyl-2-(3-phenylprop-2-en-1-yl)cyclohex-2-en-1-one |
| Authors of publication | Zonouzi, Afsaneh; Izakiana, Zakieh; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2337 |
| a | 5.648 ± 0.0002 Å |
| b | 10.9077 ± 0.0005 Å |
| c | 12.4762 ± 0.0008 Å |
| α | 70.999 ± 0.005° |
| β | 89.533 ± 0.004° |
| γ | 75.783 ± 0.004° |
| Cell volume | 702.31 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231422.cif 2231422.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. |
2231422.cif 2231422.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231422.cif 2231422.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. | 2231422.cif 2231422.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231422.cif 2231422.hkl |
| 27547 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231422 via cif-deposit CGI script. |
2231422.cif |
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Users of the data should acknowledge the original authors of the
structural data.