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Information card for entry 1507884
Preview
| Coordinates | 1507884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H71 N3 O7 |
|---|---|
| Calculated formula | C46 H71 N3 O7 |
| SMILES | OC1C[C@H](N([C@H](C1)C(=O)N[C@H]1[C@@H](CC[C@]2(CCCC(=C)[C@H]12)C)C(C)C)CC(=O)OC)C(=O)N[C@H]1[C@@H](CC[C@]2(CCCC(=C)[C@H]12)C)C(C)C.Oc1ccc(O)cc1 |
| Title of publication | Halichonadins K and L, new dimeric sesquiterpenoids from a sponge Halichondria sp. |
| Authors of publication | Tanaka, Naonobu; Suto, Shohei; Ishiyama, Haruaki; Kubota, Takaaki; Yamano, Akihito; Shiro, Motoo; Fromont, Jane; Kobayashi, Jun'ichi |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3498 - 3501 |
| a | 27.994 ± 0.003 Å |
| b | 27.994 ± 0.003 Å |
| c | 10.3401 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7017.5 ± 1.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1507884.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. |
1507884.cif |
| 113473 | 2014-05-13 | cif/ Updating files of 1507884 Original log message: Adding full bibliography for 1507884.cif. |
1507884.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507884.cif |
| 62369 | 2012-07-07 | cif/ Adding structures of 1507884 via cif-deposit CGI script. |
1507884.cif |
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