Information card for entry 1559058

Structure parameters

• Formula: C30 H30 O5
• Calculated formula: C30 H30 O5
• SMILES: C1(C(=O)C=CC1=O)(C)C/C=C(\c1ccccc1)C1=C([C@@]2([C@](C1)(C(=O)CC2)C)O)c1ccccc1.O
• Title of publication: Stereoselective Synthesis of Pentasubstituted 1,3-Dienes via Ni-Catalyzed Reductive Coupling of Unsymmetrical Internal Alkynes
• Authors of publication: Zhou, Zhijun; Chen, Jiachang; chen, Herong; Kong, Wangqing
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.6633 ± 0.0002 Å
• b: 19.2862 ± 0.0004 Å
• c: 19.419 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495.53 ± 0.1 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: 0.0966
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No