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Information card for entry 1506258
Preview
| Coordinates | 1506258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | xylogranatin A |
|---|---|
| Formula | C38 H50 O14 |
| Calculated formula | C38 H50 O14 |
| SMILES | O1C2=C([C@H](C([C@H](OC(=O)/C(=C/C)C)[C@@H]2[C@@H](OC(=O)C)[C@@]2(O)[C@@]1(O)CC[C@@]1(C2=CC(=O)O[C@H]1c1cocc1)C)(C)C)CC(=O)OC)C.O=C(OCC)C |
| Title of publication | Xylogranatins A-D: novel tetranortriterpenoids with an unusual 9,10-seco scaffold from marine mangrove Xylocarpus granatum. |
| Authors of publication | Yin, Sheng; Fan, Cheng-Qi; Wang, Xiao-Ning; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 21 |
| Pages of publication | 4935 - 4938 |
| a | 23.446 ± 0.016 Å |
| b | 23.446 ± 0.016 Å |
| c | 14.036 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6682 ± 9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.2035 |
| Weighted residual factors for all reflections included in the refinement | 0.2233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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. |
1506258.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. |
1506258.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. |
1506258.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506258.cif |
| 48131 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506258 via cif-deposit CGI script. |
1506258.cif |
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