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Information card for entry 1506152
Preview
| Coordinates | 1506152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Turrapubesin A |
|---|---|
| Formula | C31 H39 Cl O9 |
| Calculated formula | C31 H39 Cl O9 |
| SMILES | ClCC1[C@@H]([C@]2(C=CC(=O)C([C@@H]2CC(=O)OC)(C)C)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(C=1[C@H](O)C[C@H]2c1cocc1)C |
| Title of publication | Turrapubesins A and B, first examples of halogenated and maleimide-bearing limonoids in nature from Turraea pubescens. |
| Authors of publication | Wang, Xiao-Ning; Yin, Sheng; Fan, Cheng-Qi; Wang, Fang-Dao; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 17 |
| Pages of publication | 3845 - 3848 |
| a | 10.5361 ± 0.001 Å |
| b | 11.1344 ± 0.001 Å |
| c | 13.6933 ± 0.0012 Å |
| α | 90° |
| β | 108.702 ± 0.001° |
| γ | 90° |
| Cell volume | 1521.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1598 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506152.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506152.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506152.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506152.cif |
| 48040 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506152 via cif-deposit CGI script. |
1506152.cif |
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