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Information card for entry 2243237
Preview
| Coordinates | 2243237.cif |
|---|---|
| Structure factors | 2243237.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-[(2-Nitrophenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-enone) |
|---|---|
| Formula | C23 H27 N O6 |
| Calculated formula | C23 H27 N O6 |
| SMILES | O=C1C(=C(O)CC(C1)(C)C)C(C1=C(O)CC(CC1=O)(C)C)c1c(N(=O)=O)cccc1 |
| Title of publication | Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives |
| Authors of publication | Steiger, Scott A.; Li, Chun; Gates, Christina; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 125 - 131 |
| a | 8.7024 ± 0.0003 Å |
| b | 9.8709 ± 0.0004 Å |
| c | 13.1621 ± 0.0005 Å |
| α | 90.3822 ± 0.0019° |
| β | 108.961 ± 0.0018° |
| γ | 97.3571 ± 0.0018° |
| Cell volume | 1059.08 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246734 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243237, 2243238, 2243239 via cif-deposit CGI script. |
2243237.cif 2243237.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.