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Information card for entry 2230539
Preview
| Coordinates | 2230539.cif |
|---|---|
| Structure factors | 2230539.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(1-hydroxy-3-phenylprop-2-en-1-ylidene)-4,5-dimethoxycyclopent- 4-ene-1,3-dione |
|---|---|
| Formula | C16 H14 O5 |
| Calculated formula | C16 H14 O5 |
| SMILES | COC1=C(OC)C(=O)C(=C(/C=C/c2ccccc2)O)C1=O |
| Title of publication | Whole-molecule disordered (<i>E</i>)-2-(1-hydroxy-3-phenylprop-2-en-1-ylidene)-4,5-dimethoxycyclopent-4-ene-1,3-dione isolated from <i>Lindera oxyphylla</i> (Lauraceae) |
| Authors of publication | Hosseinzadeh, Masoumeh; Mukhtar, Mat Ropi; Mohamad, Jamaludin; Awang, Khalijah; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1544 |
| a | 7.3195 ± 0.0005 Å |
| b | 9.8635 ± 0.0007 Å |
| c | 18.6724 ± 0.0011 Å |
| α | 90° |
| β | 96.586 ± 0.006° |
| γ | 90° |
| Cell volume | 1339.17 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0792 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1797 |
| Weighted residual factors for all reflections included in the refinement | 0.1899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (current) | 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 2/23/05. |
2230539.cif 2230539.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. |
2230539.cif 2230539.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230539.cif 2230539.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. | 2230539.cif 2230539.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230539.cif 2230539.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230539.cif 2230539.hkl |
| 22533 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230539 via cif-deposit CGI script. |
2230539.cif |
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Users of the data should acknowledge the original authors of the
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