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Information card for entry 2229881
Preview
| Coordinates | 2229881.cif |
|---|---|
| Structure factors | 2229881.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(8-Benzyloxy-2,3-dihydro-1,4-benzodioxin-6-yl)- 1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C28 H28 O9 |
| Calculated formula | C28 H28 O9 |
| SMILES | COCOc1cc(OCOC)cc(c1C(=O)/C=C/c1cc(OCc2ccccc2)c2c(c1)OCCO2)O |
| Title of publication | (<i>E</i>)-3-(8-Benzyloxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one |
| Authors of publication | Zhang, Yu; Zhang, Yi-Nan; Liu, Ming-Ming; Ryu, Kum-Chol; Ye, De-Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o912 - o913 |
| a | 8.149 ± 0.004 Å |
| b | 11.744 ± 0.005 Å |
| c | 14.439 ± 0.007 Å |
| α | 72.752 ± 0.005° |
| β | 84.269 ± 0.005° |
| γ | 70.601 ± 0.005° |
| Cell volume | 1244.8 ± 1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1784 |
| Weighted residual factors for all reflections included in the refinement | 0.1946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229881.cif 2229881.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229881.cif 2229881.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229881.cif 2229881.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. | 2229881.cif 2229881.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229881.cif 2229881.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229881.cif 2229881.hkl |
| 19360 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229881 via cif-deposit CGI script. |
2229881.cif |
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Users of the data should acknowledge the original authors of the
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