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Information card for entry 1518464
Preview
| Coordinates | 1518464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O7 |
|---|---|
| Calculated formula | C19 H26 O7 |
| SMILES | O1[C@]2([C@@]34C[C@@H]1C([C@]2(O)C(=C3OC([C@H](O)C4)(C)C)C(=O)C)(C)C)C(=O)OC |
| Title of publication | (±)-Melicolones A and B, Rearranged Prenylated Acetophenone Stereoisomers with an Unusual 9-Oxatricyclo[3.2.1.1(3,8)]nonane Core from the Leaves of Melicope ptelefolia. |
| Authors of publication | Xu, Jin-Fang; Zhao, Hui-Jun; Wang, Xiao-Bing; Li, Zhong-Rui; Luo, Jun; Yang, Ming-Hua; Yang, Lei; Yu, Wen-Ying; Yao, He-Quan; Luo, Jian-Guang; Kong, Ling-Yi |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 146 - 149 |
| a | 9.1452 ± 0.0001 Å |
| b | 12.5627 ± 0.0002 Å |
| c | 16.2841 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1870.85 ± 0.04 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54184 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. |
1518464.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. |
1518464.cif |
| 130832 | 2015-02-04 | cif/ Updating files of 1518464, 1518465 Original log message: Adding full bibliography for 1518464--1518465.cif. |
1518464.cif |
| 128989 | 2014-12-21 | cif/ Adding structures of 1518464 via cif-deposit CGI script. |
1518464.cif |
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