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Information card for entry 8104824
Preview
| Coordinates | 8104824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H18 O2 |
|---|---|
| Calculated formula | C15 H18 O2 |
| SMILES | C1(=O)c2c(CCO1)c(c1c(c2)CC(C)(C)C1)C |
| Title of publication | Crystal structure of 5,7,7-trimethyl-4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one, C15H18O2 |
| Authors of publication | Tian, Kaixin; Wang, Yanhong; Xun, Miaomiao; Yuan, Changchun; Fu, Kai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 2 |
| Pages of publication | 339 - 340 |
| a | 12.7072 ± 0.0005 Å |
| b | 11.2947 ± 0.0006 Å |
| c | 17.7857 ± 0.0007 Å |
| α | 90° |
| β | 95.807 ± 0.001° |
| γ | 90° |
| Cell volume | 2539.6 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1563 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273887 (current) | 2022-03-22 | cif/ Adding structures of 8104824 via cif-deposit CGI script. |
8104824.cif |
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Users of the data should acknowledge the original authors of the
structural data.