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Information card for entry 2226059
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| Coordinates | 2226059.cif |
|---|---|
| Structure factors | 2226059.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | swietenolide diacetate |
|---|---|
| Chemical name | (α<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>, 11<i>S</i>)-Methyl α,10-diacetoxy-4-(3-furyl)-4a,7,9,9-tetramethyl-2,13-dioxo- 1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>- cycloocta[<i>f</i>][2]benzopyran-8-acetate |
| Formula | C31 H38 O10 |
| Calculated formula | C31 H38 O10 |
| SMILES | o1cc(cc1)[C@@H]1OC(=O)CC2=C3[C@H](CC[C@@]12C)[C@]1(C)[C@@H]([C@@H](OC(=O)C)C(=O)OC)C(C)(C)[C@H](OC(=O)C)[C@H](C3)C1=O |
| Title of publication | Swietenolide diacetate from the seeds of <i>Swietenia macrophylla</i> |
| Authors of publication | Goh, Bey Hing; Abdul Kadir, Habsah; Abdul Malek, Sri Nurestri; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1396 |
| a | 12.5889 ± 0.0011 Å |
| b | 13.7109 ± 0.0012 Å |
| c | 17.0045 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2935.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0815 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226059.cif 2226059.hkl |
| 181181 | 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 2/22/60. |
2226059.cif 2226059.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. |
2226059.cif 2226059.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226059.cif 2226059.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. | 2226059.cif 2226059.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226059.cif 2226059.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226059.cif 2226059.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226059.cif 2226059.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226059.cif |
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Users of the data should acknowledge the original authors of the
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