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Information card for entry 2232060
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| Coordinates | 2232060.cif |
|---|---|
| Structure factors | 2232060.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Caloxanthone C |
|---|---|
| Chemical name | 5,10-Dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en- 2-yl)pyrano[3,2-<i>b</i>]xanthen-6(2<i>H</i>)-one |
| Formula | C23 H22 O5 |
| Calculated formula | C23 H22 O5 |
| SMILES | O1c2c(C(=O)c3c1c(c1OC(C=Cc1c3O)(C)C)C(C=C)(C)C)cccc2O |
| Title of publication | Caloxanthone C: a pyranoxanthone from the stem bark of <i>Calophyllum soulattri</i> |
| Authors of publication | Ee, Gwendoline Cheng Lian; Mah, Siau Hui; Kwong, Huey Chong; Teh, Soek Sin; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2607 - o2608 |
| a | 6.7013 ± 0.0003 Å |
| b | 15.8951 ± 0.0007 Å |
| c | 17.3891 ± 0.0007 Å |
| α | 90° |
| β | 93.181 ± 0.004° |
| γ | 90° |
| Cell volume | 1849.4 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections | 0.17 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.17 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0011 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232060.cif 2232060.hkl |
| 181242 | 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. |
2232060.cif 2232060.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. |
2232060.cif 2232060.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232060.cif 2232060.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. | 2232060.cif 2232060.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232060.cif 2232060.hkl |
| 29353 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232060 via cif-deposit CGI script. |
2232060.cif |
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Users of the data should acknowledge the original authors of the
structural data.