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Information card for entry 2011118
Preview
| Coordinates | 2011118.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,2-Dimethyl-3,4-dihydro-6-hydroxy-(2H)-benzo-(1,2-b)-pyran |
|---|---|
| Formula | C11 H14 O2 |
| Calculated formula | C11 H14 O2 |
| SMILES | O1C(CCc2cc(O)ccc12)(C)C |
| Title of publication | 6-Hydroxy-2,2-dimethyl-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>]pyran |
| Authors of publication | Jha, Amitabh; Malhotra, Sanjay; Parmar, Virinder S.; Errington, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 7 |
| Pages of publication | 899 - 900 |
| a | 25.1353 ± 0.0012 Å |
| b | 25.1353 ± 0.0012 Å |
| c | 6.2139 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3925.8 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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