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Information card for entry 2013074
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| Coordinates | 2013074.cif |
|---|---|
| Structure factors | 2013074.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(pyrrolidin-1-yl)-1,4-naphthoquinone |
|---|---|
| Formula | C14 H12.95 Cl0.05 N O2 |
| Calculated formula | C14 H12.95 Cl0.05 N O2 |
| Title of publication | 2-(Pyrrolidin-1-yl)-1,4-naphthoquinone and 2-phenylsulfanyl-3-(pyrrolidin-1-yl)-1,4-naphthoquinone |
| Authors of publication | Lynch, Daniel E.; Ian McClenaghan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 12 |
| Pages of publication | o704 - o707 |
| a | 11.5759 ± 0.0005 Å |
| b | 9.3063 ± 0.0004 Å |
| c | 11.5275 ± 0.0004 Å |
| α | 90° |
| β | 118.896 ± 0.002° |
| γ | 90° |
| Cell volume | 1087.23 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0814 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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