Information card for entry 1502344

Structure parameters

• Formula: C23 H18 O
• Calculated formula: C23 H18 O
• SMILES: O=C(/C=C(\C=C\c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Regio- and stereoselective synthesis of multisubstituted olefins and conjugate dienes by using α-oxo ketene dithioacetals as the building blocks.
• Authors of publication: Jin, Weiwei; Du, Wangming; Yang, Qin; Yu, Haifeng; Chen, Jiping; Yu, Zhengkun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4272 - 4275
• a: 10.4782 ± 0.0017 Å
• b: 12.795 ± 0.002 Å
• c: 12.858 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1723.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No