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Information card for entry 2240313
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| Coordinates | 2240313.cif |
|---|---|
| Structure factors | 2240313.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-Benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one |
|---|---|
| Formula | C27 H26 O3 |
| Calculated formula | C27 H26 O3 |
| SMILES | O=C1C=C(C[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H]1C)c1ccc(OC)cc1.O=C1C=C(C[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]1C)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of 5-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one |
| Authors of publication | Sathya, S.; Reuben Jonathan, D.; Sidharthan, J.; Vasanthi, R.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 16 - 18 |
| a | 20.5663 ± 0.0012 Å |
| b | 15.2878 ± 0.0009 Å |
| c | 14.5689 ± 0.0008 Å |
| α | 90° |
| β | 107.938 ± 0.004° |
| γ | 90° |
| Cell volume | 4358 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1517 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1656 |
| Weighted residual factors for all reflections included in the refinement | 0.1929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240313.cif 2240313.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240313.cif 2240313.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240313.cif 2240313.hkl |
| 128745 | 2014-12-14 | cif/ hkl/ Adding structures of 2240313 via cif-deposit CGI script. |
2240313.cif 2240313.hkl |
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Users of the data should acknowledge the original authors of the
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