Information card for entry 4029618

Structure parameters

• Formula: C29 H22 O3
• Calculated formula: C29 H22 O3
• SMILES: [C@@]12([C@@H]3[C@H]([C@@H](c4c2cccc4)C[C@H]1c1ccccc1)C(=O)C=CC3=O)C(=O)c1ccccc1.[C@]12([C@H]3[C@@H]([C@H](c4c2cccc4)C[C@@H]1c1ccccc1)C(=O)C=CC3=O)C(=O)c1ccccc1
• Title of publication: Mechanistic insight into transition metal-catalyzed reaction of enynal/enynone with alkenes: metal-dependent reaction pathway.
• Authors of publication: Zhu, Shifa; Huang, Hua; Zhang, Zhicai; Ma, Tongmei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6113 - 6122
• a: 13.084 ± 0.003 Å
• b: 11.765 ± 0.002 Å
• c: 14.203 ± 0.003 Å
• α: 90°
• β: 105.26 ± 0.03°
• γ: 90°
• Cell volume: 2109.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No