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Information card for entry 2228672
Preview
| Coordinates | 2228672.cif |
|---|---|
| Structure factors | 2228672.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7,7'-Dihydroxy-4,4'-dimethyl-3,4-dihydro-2<i>H</i>,2'<i>H</i>- 4,6'-bichromene-2,2'-dione |
|---|---|
| Formula | C20 H16 O6 |
| Calculated formula | C20 H16 O6 |
| SMILES | o1c(=O)cc(c2c1cc(O)c(c2)C1(c2c(OC(=O)C1)cc(O)cc2)C)C |
| Title of publication | 7,7'-Dihydroxy-4,4'-dimethyl-3,4-dihydro-2<i>H</i>,2'<i>H</i>-4,6'-bichromene-2,2'-dione |
| Authors of publication | Pereira Silva, P. S.; Parveen, Mehtab; Ali, Akhtar; Malla, Ali Mohammed; Ramos Silva, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o201 |
| a | 9.0432 ± 0.0002 Å |
| b | 11.5111 ± 0.0002 Å |
| c | 17.2212 ± 0.0004 Å |
| α | 90° |
| β | 110.87 ± 0.001° |
| γ | 90° |
| Cell volume | 1675.06 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228672.cif 2228672.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. |
2228672.cif 2228672.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228672.cif 2228672.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. | 2228672.cif 2228672.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228672.cif 2228672.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228672.cif 2228672.hkl |
| 9804 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228672 via cif-deposit CGI script. |
2228672.cif |
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Users of the data should acknowledge the original authors of the
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