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Information card for entry 1545033
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| Coordinates | 1545033.cif |
|---|---|
| Structure factors | 1545033.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Cyclohexyl-5-(2-hydroxycyclohexanecarbonyl)-3-nitropyridin-2(1H)-one |
|---|---|
| Formula | C18 H18 N2 O5 |
| Calculated formula | C18 H18 N2 O5 |
| SMILES | O=N(=O)c1c(=O)n(cc(c1)C(=O)c1ccccc1O)C1CCCCC1 |
| Title of publication | 1-Cyclohexyl-5-(2-hydroxybenzoyl)-3-nitropyridin-2(1<i>H</i>)-one |
| Authors of publication | Ranjani, T. Siva; Poomathi, N.; Vimala, G.; Perumal, Paramasivam T.; Murugesan, K. Sakthi |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170004 |
| a | 10.1622 ± 0.0006 Å |
| b | 19.1448 ± 0.0008 Å |
| c | 8.4373 ± 0.0005 Å |
| α | 90° |
| β | 102.425 ± 0.003° |
| γ | 90° |
| Cell volume | 1603.06 ± 0.15 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190489 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 1545033 via cif-deposit CGI script. |
1545033.cif 1545033.hkl |
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Users of the data should acknowledge the original authors of the
structural data.