Information card for entry 7203440

Structure parameters

• Common name: (E,E)-2-((6-Bromopyridin-2-yl)methylene)-6-(4- methoxybenzylidene)cyclohexanone
• Chemical name: (E,E)-2-((6-Bromopyridin-2-yl)methylene)-6-(4-methoxybenzylidene)cyclohexanone
• Formula: C20 H18 Br N O2
• Calculated formula: C20 H18 Br N O2
• SMILES: Brc1nc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)ccc1
• Title of publication: A direct, efficient synthesis of unsymmetrically substituted bis(arylidene)alkanones
• Authors of publication: Rosamilia, Anthony E.; Giarrusso, Marilena A.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Green Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 1042
• a: 18.5748 ± 0.0001 Å
• b: 6.2641 ± 0.0001 Å
• c: 15.9337 ± 0.0001 Å
• α: 90°
• β: 115.194 ± 0.001°
• γ: 90°
• Cell volume: 1677.59 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No