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Information card for entry 2200849
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| Coordinates | 2200849.cif |
|---|---|
| Structure factors | 2200849.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H13 Br O3 |
|---|---|
| Calculated formula | C15 H13 Br O3 |
| SMILES | BrC1C(OC2=C(C(=O)C(=O)c3ccccc23)C1)(C)C |
| Title of publication | 3-Bromo-β-lapachone |
| Authors of publication | De Simone, C. A.; Malta, V. R. S.; Pereira, M.A.; Bispo, J.R.S.; Pinto, A.V.; Pinto, M.C.F.R |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 3 |
| Pages of publication | o296 - o297 |
| a | 11.823 ± 0.002 Å |
| b | 8.191 ± 0.002 Å |
| c | 13.894 ± 0.003 Å |
| α | 90° |
| β | 106.05 ± 0.01° |
| γ | 90° |
| Cell volume | 1293.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.