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Information card for entry 8106572
Preview
| Coordinates | 8106572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H14 O3 |
|---|---|
| Calculated formula | C15 H14 O3 |
| SMILES | c12c(cccc1)c(=O)oc1c2C(=O)CC(C1)(C)C |
| Title of publication | Crystal structure of 3,3-dimethyl-3,4-dihydro-1H-benzo[c]chromene-1,6(2H)-dione, C15H14O3 |
| Authors of publication | Song, Rui; Zhou, Bo; Shao, Rui-Xin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 469 - 470 |
| a | 9.0972 ± 0.0011 Å |
| b | 11.1576 ± 0.0014 Å |
| c | 12.5933 ± 0.0016 Å |
| α | 90° |
| β | 105.368 ± 0.001° |
| γ | 90° |
| Cell volume | 1232.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280577 (current) | 2023-01-25 | cif/ Adding structures of 8106572 via cif-deposit CGI script. |
8106572.cif |
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Users of the data should acknowledge the original authors of the
structural data.