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Information card for entry 2232441
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| Coordinates | 2232441.cif |
|---|---|
| Structure factors | 2232441.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3,4',5-Triacetoxy-trans-stilbene |
|---|---|
| Chemical name | 5-[2-(4-Acetyloxyphenyl)ethenyl]benzene-1,3-diyl diacetate |
| Formula | C20 H18 O6 |
| Calculated formula | C20 H18 O6 |
| SMILES | O(c1cc(OC(=O)C)cc(c1)/C=C/c1ccc(OC(=O)C)cc1)C(=O)C |
| Title of publication | 5-[2-(4-Acetyloxyphenyl)ethenyl]benzene-1,3-diyl diacetate |
| Authors of publication | Tang, Lin; Dai, Dongmei; Gong, Yanqing; Zhong, Jialiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3129 |
| a | 31.52 ± 0.006 Å |
| b | 6.1211 ± 0.0012 Å |
| c | 20.11 ± 0.004 Å |
| α | 90° |
| β | 110.92 ± 0.03° |
| γ | 90° |
| Cell volume | 3624.2 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.178 |
| Weighted residual factors for all reflections included in the refinement | 0.1913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
2232441.cif 2232441.hkl |
| 181246 | 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 2/23/24. |
2232441.cif 2232441.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. |
2232441.cif 2232441.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232441.cif 2232441.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. | 2232441.cif 2232441.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232441.cif 2232441.hkl |
| 31100 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232441 via cif-deposit CGI script. |
2232441.cif |
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Users of the data should acknowledge the original authors of the
structural data.