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Information card for entry 2011560
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| Coordinates | 2011560.cif |
|---|---|
| Structure factors | 2011560.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-3-(4-morpholino)-1,4-naphthoquinone |
|---|---|
| Formula | C14 H12 Cl N O3 |
| Calculated formula | C14 H12 Cl N O3 |
| SMILES | C1(=O)C(=C(N2CCOCC2)C(=O)c2ccccc12)Cl |
| Title of publication | 2-Chloro-3-morpholino-1,4-naphthoquinone |
| Authors of publication | Lynch, Daniel E.; McClenaghan, Ian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 11 |
| Pages of publication | e537 - e537 |
| a | 5.0386 ± 0.0001 Å |
| b | 10.3948 ± 0.0002 Å |
| c | 12.7421 ± 0.0003 Å |
| α | 67.2038 ± 0.0012° |
| β | 84.4066 ± 0.001° |
| γ | 81.2678 ± 0.0012° |
| Cell volume | 607.56 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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