Information card for entry 2227553

Structure parameters

• Chemical name: 3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1- en-1-yl)(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Formula: C23 H27 N O6
• Calculated formula: C23 H27 N O6
• SMILES: OC1=C(C(=O)CC(C1)(C)C)C(C1=C(O)CC(CC1=O)(C)C)c1cccc(N(=O)=O)c1
• Title of publication: 3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(3-nitrophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Palakshi Reddy, B.; Vijayakumar, V.; Sarveswari, S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2806 - o2807
• a: 14.2326 ± 0.001 Å
• b: 8.6505 ± 0.0006 Å
• c: 16.841 ± 0.0012 Å
• α: 90°
• β: 97.796 ± 0.001°
• γ: 90°
• Cell volume: 2054.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes