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Information card for entry 2231304
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| Coordinates | 2231304.cif |
|---|---|
| Structure factors | 2231304.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Pruniflorone M monohydrate |
|---|---|
| Chemical name | (2<i>R</i>)-5,10-Dihydroxy-2-hydroxymethyl-1,1-dimethyl-1<i>H</i>- furo[2,3-<i>c</i>]xanthen-6-one monohydrate |
| Formula | C18 H18 O7 |
| Calculated formula | C18 H18 O7 |
| SMILES | O1c2c3c(O[C@H](C3(C)C)CO)cc(O)c2C(=O)c2cccc(O)c12.O |
| Title of publication | Redetermination and absolute configuration of pruniflorone M monohydrate |
| Authors of publication | Fun, Hoong-Kun; Chantrapromma, Suchada; Boonnak, Nawong; Karalai, Chatchanok; Chantrapromma, Kan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1916 - o1917 |
| a | 9.8887 ± 0.0003 Å |
| b | 15.6028 ± 0.0004 Å |
| c | 20.4857 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3160.77 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231304.cif 2231304.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231304.cif 2231304.hkl |
| 181235 | 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 2/23/13. |
2231304.cif 2231304.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. |
2231304.cif 2231304.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231304.cif 2231304.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. | 2231304.cif 2231304.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231304.cif 2231304.hkl |
| 27219 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231304 via cif-deposit CGI script. |
2231304.cif |
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Users of the data should acknowledge the original authors of the
structural data.