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Information card for entry 1518395
Preview
| Coordinates | 1518395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H40 O5 |
|---|---|
| Calculated formula | C33 H40 O5 |
| SMILES | O=C1[C@@]2(CC=C(C)C)C(=O)[C@@]3(C([C@@H]([C@H]([C@@H]4OC4(C)C)[C@@]1(CC=C(C)C)C3=O)C2)(C)C)C(=O)c1ccccc1 |
| Title of publication | Bioactive acylphloroglucinols with adamantyl skeleton from Hypericum sampsonii. |
| Authors of publication | Zhu, Hucheng; Chen, Chunmei; Yang, Jing; Li, Xiao-Nian; Liu, Junjun; Sun, Bin; Huang, Sheng-Xiong; Li, Dongyan; Yao, Guangmin; Luo, Zengwei; Li, Yan; Zhang, Jinwen; Xue, Yongbo; Zhang, Yonghui |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6322 - 6325 |
| a | 11.1559 ± 0.0002 Å |
| b | 10.7765 ± 0.0002 Å |
| c | 11.6429 ± 0.0002 Å |
| α | 90° |
| β | 96.22° |
| γ | 90° |
| Cell volume | 1391.49 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0276 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518395.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. |
1518395.cif |
| 131530 | 2015-02-08 | cif/ Updating files of 1518394, 1518395 Original log message: Adding full bibliography for 1518394--1518395.cif. |
1518395.cif |
| 128470 | 2014-12-07 | cif/ Adding structures of 1518395 via cif-deposit CGI script. |
1518395.cif |
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