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Information card for entry 1514354
Preview
| Coordinates | 1514354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H54 O5 |
|---|---|
| Calculated formula | C36 H54 O5 |
| SMILES | O1C2=C(CC=C(C)C)C(=O)[C@]3(C[C@@H]([C@]([C@@]2(C3=O)C(=O)[C@H](CC)C)(CC[C@H]1C(O)(C)C)C)CC=C(C)C)CC=C(C)C |
| Title of publication | New Acylphloroglucinol Derivatives with Diverse Architectures from Hypericum henryi. |
| Authors of publication | Yang, Xing-Wei; Ding, Yuanqing; Zhang, Jing-Jing; Liu, Xia; Yang, Li-Xin; Li, Xiao-Nian; Ferreira, Daneel; Walker, Larry A.; Xu, Gang |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 9 |
| Pages of publication | 2434 - 2437 |
| a | 9.3216 ± 0.0004 Å |
| b | 13.2025 ± 0.0006 Å |
| c | 13.8291 ± 0.0006 Å |
| α | 90° |
| β | 107.968 ± 0.001° |
| γ | 90° |
| Cell volume | 1618.92 ± 0.12 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1822 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| 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. |
1514354.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. |
1514354.cif |
| 112826 | 2014-05-04 | cif/ Updating files of 1514353, 1514354 Original log message: Adding full bibliography for 1514353--1514354.cif. |
1514354.cif |
| 109615 | 2014-04-17 | cif/ Adding structures of 1514354 via cif-deposit CGI script. |
1514354.cif |
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