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Information card for entry 1555129
Preview
| Coordinates | 1555129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H30 O4 |
|---|---|
| Calculated formula | C15 H30 O4 |
| SMILES | O1C([C@@H](O)CC[C@@]1([C@H]1[C@@H]([C@](O)(CC1)C)C)C)(C)C.O |
| Title of publication | Nitrogenous cyclonerane sesquiterpenes from an algicolous strain of Trichoderma asperellum |
| Authors of publication | Song, Yin-Ping; Miao, Feng-Ping; Yin, Xiu-Li; Ji, Nai-Yun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3698 |
| a | 7.0302 ± 0.0007 Å |
| b | 7.6119 ± 0.0008 Å |
| c | 7.7844 ± 0.0009 Å |
| α | 94.191 ± 0.009° |
| β | 109.731 ± 0.01° |
| γ | 97.56 ± 0.009° |
| Cell volume | 385.61 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555129.cif |
| 300101 | 2025-06-17 | cif/1: Fixing Z values and formulae |
1555129.cif |
| 238340 | 2019-11-24 | cif/ Adding structures of 1555129 via cif-deposit CGI script. |
1555129.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.