Information card for entry 2233134

Structure parameters

• Chemical name: (<i>E</i>)-2,2'-[3-(2-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2- en-1-one)
• Formula: C21 H21 N O6
• Calculated formula: C21 H21 N O6
• SMILES: O=C1CCCC(=C1C(C1=C(O)CCCC1=O)/C=C/c1ccccc1N(=O)=O)O
• Title of publication: (<i>E</i>)-2,2'-[3-(2-Nitrophenyl)prop-2-ene-1,1-diyl]bis(3-hydroxycyclohex-2-en-1-one)
• Authors of publication: Cha, Joo Hwan; Kim, Young Hee; Lee, Jae Kyun; Cho, Yong Seo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o245
• a: 8.0785 ± 0.0007 Å
• b: 8.7261 ± 0.0006 Å
• c: 26.2616 ± 0.0017 Å
• α: 90°
• β: 90.829 ± 0.003°
• γ: 90°
• Cell volume: 1851.1 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes