Information card for entry 2243237

Structure parameters

• 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 ų
• 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