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Information card for entry 2235871
Preview
| Coordinates | 2235871.cif |
|---|---|
| Structure factors | 2235871.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 9-ethyl-13-hydroxy-14-methyl-2-(3,4,5-trimethoxy-6-methyltetrahydro-2<i>H</i>- pyran-2-yloxy)-3,3a,5b,6,9,10,11,12,13,14,16a,16b-dodecahydro-1<i>H</i>- <i>as</i>-indaceno[3,2-<i>d</i>][1]oxacyclododecine-7,15(2<i>H</i>,5a<i>H</i>)- dione |
|---|---|
| Formula | C33 H50 O9 |
| Calculated formula | C33 H50 O9 |
| SMILES | O=C1O[C@H](CCC[C@H](O)[C@H](C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H]([C@H](OC)[C@@H](OC)[C@H]5OC)C)C[C@@H]34)[C@@H]2C1)C)CC |
| Title of publication | Pseudoaglycone of Spinosyn A |
| Authors of publication | Chai, Hongxin; Liu, Mingxing; Zhang, Qi; Shi, Daxin; Li, Jiarong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2488 |
| a | 8.7776 ± 0.0015 Å |
| b | 8.7959 ± 0.0015 Å |
| c | 41.737 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3222.4 ± 0.9 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2235871.cif 2235871.hkl |
| 181280 | 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 2/23/58. |
2235871.cif 2235871.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. |
2235871.cif 2235871.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235871.cif 2235871.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. | 2235871.cif 2235871.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235871.cif 2235871.hkl |
| 65946 | 2012-09-06 | cif/ Adding structures of 2235871 via cif-deposit CGI script. |
2235871.cif |
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Users of the data should acknowledge the original authors of the
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