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Information card for entry 1505225
Preview
| Coordinates | 1505225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C35 H48 O17 |
|---|---|
| Calculated formula | C35 H48 O17 |
| SMILES | O=C1O[C@H]([C@@]2([C@@H](OC(=O)C)C[C@H]3[C@@](O)([C@@H]2C1)[C@H](OC(=O)C)[C@@H]1[C@]2(OC(=O)C)[C@]3([C@H]([C@@]([C@@H]1OC(=O)C)(C)C2)[C@@H](O)C(=O)OC)C)C)c1cocc1.O.O |
| Title of publication | Limonoids from the seeds of the marine mangrove Xylocarpus granatum. |
| Authors of publication | Yin, Sheng; Wang, Xiao-Ning; Fan, Cheng-Qi; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min |
| Journal of publication | Journal of natural products |
| Year of publication | 2007 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 682 - 685 |
| a | 10.8338 ± 0.0013 Å |
| b | 12.2421 ± 0.0015 Å |
| c | 14.0333 ± 0.0016 Å |
| α | 90° |
| β | 96.445 ± 0.002° |
| γ | 90° |
| Cell volume | 1849.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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. |
1505225.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. |
1505225.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. |
1505225.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505225.cif |
| 45434 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505225 via cif-deposit CGI script. |
1505225.cif |
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Users of the data should acknowledge the original authors of the
structural data.