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Information card for entry 2232073
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| Coordinates | 2232073.cif |
|---|---|
| Structure factors | 2232073.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate |
|---|---|
| Formula | C14 H14 O7 |
| Calculated formula | C14 H14 O7 |
| SMILES | COc1cc(O)cc(c1C(=O)c1cc(O)cc(c1)O)O.O |
| Title of publication | (2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate |
| Authors of publication | Nargis, Jamila; Wong, Keng-Chong; Khairuddin, Melati; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2717 - o2718 |
| a | 7.7087 ± 0.0001 Å |
| b | 8.405 ± 0.0001 Å |
| c | 11.238 ± 0.0001 Å |
| α | 82.401 ± 0.001° |
| β | 75.57 ± 0.001° |
| γ | 67.842 ± 0.001° |
| Cell volume | 652.486 ± 0.014 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232073.cif 2232073.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. |
2232073.cif 2232073.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232073.cif 2232073.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232073.cif 2232073.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. | 2232073.cif 2232073.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232073.cif 2232073.hkl |
| 29366 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232073 via cif-deposit CGI script. |
2232073.cif |
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Users of the data should acknowledge the original authors of the
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