Information card for entry 1543356

Structure parameters

• Common name: YA375-F1
• Chemical name: YA375-F1
• Formula: C29 H22 O4
• Calculated formula: C29 H22 O4
• SMILES: O=C(OC)C1=C2c3ccccc3c3ccccc3C2=C([C@@H]2c3ccccc3C[C@H]12)C(=O)OC
• Title of publication: Rhodium-Catalyzed Asymmetric [2 + 2 + 2] Cycloaddition of α,ω-Diynes with Unsymmetrical 1,2-Disubstituted Alkenes.
• Authors of publication: Aida, Yukimasa; Sugiyama, Haruki; Uekusa, Hidehiro; Shibata, Yu; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2672 - 2675
• a: 5.105 ± 0.0001 Å
• b: 9.985 ± 0.0002 Å
• c: 11.8359 ± 0.0002 Å
• α: 65.909 ± 0.001°
• β: 85.15 ± 0.001°
• γ: 82.591 ± 0.001°
• Cell volume: 545.829 ± 0.018 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No