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Information card for entry 2230620
Preview
| Coordinates | 2230620.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-allyl-2-methoxyphenyl 2-acetoxybenzoate |
|---|---|
| Chemical name | 4-Allyl-2-methoxyphenyl 2-acetoxybenzoate |
| Formula | C19 H18 O5 |
| Calculated formula | C19 H18 O5 |
| SMILES | c1cccc(c1C(=O)Oc1c(cc(cc1)CC=C)OC)OC(=O)C |
| Title of publication | 4-Allyl-2-methoxyphenyl 2-acetoxybenzoate |
| Authors of publication | Liu, Xi-Wang; Li, Jian-Yong; Yang, Ya-Jun; Zhang, Ji-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1621 |
| a | 10.6 ± 0.02 Å |
| b | 12.58 ± 0.02 Å |
| c | 13.23 ± 0.02 Å |
| α | 90° |
| β | 109.02 ± 0.017° |
| γ | 90° |
| Cell volume | 1668 ± 5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1078 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2230620.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230620.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230620.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230620.cif |
| 22926 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230620 via cif-deposit CGI script. |
2230620.cif |
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