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Information card for entry 1547608
Preview
| Coordinates | 1547608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H35 N O2 |
|---|---|
| Calculated formula | C24 H35 N O2 |
| SMILES | O1N=C(C[C@H]2[C@](O)(CC[C@H]3C(CCC[C@]23C)(C)C)C)C[C@H]1c1ccccc1 |
| Title of publication | "Carbon Assimilation" Inspired Design and Divergent Synthesis of Drimane Meroterpenoid Mimics as Novel Fungicidal Leads. |
| Authors of publication | Zhang, Shasha; Li, Dangdang; Song, Zehua; Zang, Chuanli; Zhang, Lu; Song, Xiushi; Li, Shengkun |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2017 |
| Journal volume | 65 |
| Journal issue | 41 |
| Pages of publication | 9013 - 9021 |
| a | 9.67127 ± 0.00007 Å |
| b | 7.05127 ± 0.00007 Å |
| c | 15.44464 ± 0.00012 Å |
| α | 90° |
| β | 93.4847 ± 0.0006° |
| γ | 90° |
| Cell volume | 1051.3 ± 0.015 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547608.cif |
| 202666 | 2017-11-07 | cif/ Updating files of 1547607, 1547608 Original log message: Adding full bibliography for 1547607--1547608.cif. |
1547608.cif |
| 201822 | 2017-10-07 | cif/ Adding structures of 1547608 via cif-deposit CGI script. |
1547608.cif |
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Users of the data should acknowledge the original authors of the
structural data.