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Information card for entry 1518394
Preview
| Coordinates | 1518394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34.5 H43 O5.5 |
|---|---|
| Calculated formula | C34.5 H43 O5.5 |
| SMILES | O[C@@H]1[C@@H]2[C@@]3(C[C@H](C(=C)C)C1(C)C)C(=O)[C@@]1(C(=O)c4ccccc4)C([C@@H]2C[C@](CC=C(C)C)(C1=O)C3=O)(C)C.O=C(C)C |
| 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 | 11.7131 ± 0.0004 Å |
| b | 13.2133 ± 0.0004 Å |
| c | 38.0111 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5882.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.2009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| 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. |
1518394.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1518394.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. |
1518394.cif |
| 131530 | 2015-02-08 | cif/ Updating files of 1518394, 1518395 Original log message: Adding full bibliography for 1518394--1518395.cif. |
1518394.cif |
| 128469 | 2014-12-07 | cif/ Adding structures of 1518394 via cif-deposit CGI script. |
1518394.cif |
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