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Information card for entry 1504449
Preview
| Coordinates | 1504449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H53 Br O9 |
|---|---|
| Calculated formula | C47 H53 Br O9 |
| SMILES | Brc1ccc(C(=O)O[C@@H]2C[C@@H]3[C@@]([C@@H]4[C@]2(C)[C@]25[C@](C2)([C@H](C2=C[C@@]6(OC[C@@](C6)(OC)C)OC2=O)CC5)CC4)(CC=C2[C@@]3(CO[C@H](c3ccc4c(OCO4)c3)C2)C)C)cc1 |
| Title of publication | Dichapetalin-type triterpenoids and lignans from the aerial parts of Phyllanthus acutissima. |
| Authors of publication | Tuchinda, Patoomratana; Kornsakulkarn, Jittra; Pohmakotr, Manat; Kongsaeree, Palangpon; Prabpai, Samran; Yoosook, Chalobon; Kasisit, Jitra; Napaswad, Chanita; Sophasan, Samaisukh; Reutrakul, Vichai |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 655 - 663 |
| a | 7.8919 ± 0.0004 Å |
| b | 12.0853 ± 0.0009 Å |
| c | 43.592 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4157.6 ± 0.5 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 4 |
| 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
1504449.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504449.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504449.cif |
| 42069 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504449, 1504450 via cif-deposit CGI script. |
1504449.cif |
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