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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) |
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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 |
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246734 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243237, 2243238, 2243239 via cif-deposit CGI script. |
2243237.cif 2243237.hkl |
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Users of the data should acknowledge the original authors of the
structural data.