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Information card for entry 2239681
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| Coordinates | 2239681.cif |
|---|---|
| Structure factors | 2239681.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>)-3-Hydroxy-7-isopropyl-4-methyl-5,6-dihydrobenzofuran-2(4<i>H</i>)-one |
|---|---|
| Formula | C12 H16 O3 |
| Calculated formula | C12 H16 O3 |
| SMILES | O1C(=O)C(=C2[C@@H](CCC(=C12)C(C)C)C)O |
| Title of publication | (4<i>R</i>)-3-Hydroxy-7-isopropyl-4-methyl-5,6-dihydrobenzofuran-2(4<i>H</i>)-one |
| Authors of publication | Heinemann, Frank W.; Herrera, Alberto; Agrifoglio, Giuseppe; Dorta, Romano; Pastrán, Jesús |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o824 |
| a | 9.0437 ± 0.0003 Å |
| b | 13.2792 ± 0.0006 Å |
| c | 9.8199 ± 0.0005 Å |
| α | 90° |
| β | 104.694 ± 0.003° |
| γ | 90° |
| Cell volume | 1140.73 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239681.cif 2239681.hkl |
| 181315 | 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 2/23/96. |
2239681.cif 2239681.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. |
2239681.cif 2239681.hkl |
| 118118 | 2014-06-26 | cif/ hkl/ Adding structures of 2239681 via cif-deposit CGI script. |
2239681.cif 2239681.hkl |
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