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Information card for entry 2003269
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| Coordinates | 2003269.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-hydroxy-5,6-dihydro-12-azabenzo[a]anthracene-N-oxide |
|---|---|
| Formula | C17 H13 N O2 |
| Calculated formula | C17 H13 N O2 |
| SMILES | c1(O)cccc2CCc3cc4ccccc4n(=O)c3c12 |
| Title of publication | Hindered Cavity-Shaped <i>N</i>-Oxides |
| Authors of publication | Kubicki, M.; Borowiak, T.; Antkowiak, W. Z. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 458 - 461 |
| a | 14.257 ± 0.002 Å |
| b | 7.2001 ± 0.0008 Å |
| c | 12.871 ± 0.001 Å |
| α | 90° |
| β | 108.88 ± 0.01° |
| γ | 90° |
| Cell volume | 1250.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for all reflections | 0.1244 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Goodness-of-fit parameter for all reflections | 1.109 |
| Goodness-of-fit parameter for significantly intense reflections | 1.159 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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