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Information card for entry 2238553
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| Coordinates | 2238553.cif |
|---|---|
| Structure factors | 2238553.hkl |
| Original IUCr paper | HTML |
| Common name | Pruniflorone N |
|---|---|
| Chemical name | 3,6,11-Trihydroxy-1,1-dimethyl-2,3-dihydrochromeno[2,3-<i>f</i>]chromen-7-one monohydrate |
| Formula | C18 H18 O7 |
| Calculated formula | C18 H18 O7 |
| SMILES | OC1Oc2cc(O)c3c(c2C(C1)(C)C)oc1c(c3=O)cccc1O.O |
| Title of publication | Racemic 2'-hydroxy-4',4'-dimethylpyran-1,5-dihydroxyxanthone monohydrate |
| Authors of publication | Boonnak, Nawong; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1456 - o1457 |
| a | 9.8965 ± 0.0002 Å |
| b | 15.2329 ± 0.0003 Å |
| c | 20.1122 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3031.96 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238553.cif 2238553.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. |
2238553.cif 2238553.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238553.cif 2238553.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238553.cif 2238553.hkl |
| 88695 | 2013-10-02 | cif/ Adding structures of 2238553 via cif-deposit CGI script. |
2238553.cif |
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