Information card for entry 7128484

Structure parameters

• Formula: C49 H34 F12 N3 O6 P
• Calculated formula: C49 H34 F12 N3 O6 P
• SMILES: P1(Oc2c(cc3CCCCc3c2c2c3CCCCc3cc(c2O1)c1ccccc1N(=O)=O)c1ccccc1N(=O)=O)N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Access to chiral γ-butenolides via palladium-catalyzed asymmetric allylic C-H alkylation of 1,4-dienes.
• Authors of publication: Dai, Zhen-Yao; Wang, Pu-Sheng; Gong, Liu-Zhu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 55
• Pages of publication: 6748 - 6751
• a: 13.518 ± 0.0007 Å
• b: 8.3701 ± 0.0004 Å
• c: 19.8041 ± 0.0011 Å
• α: 90°
• β: 101.284 ± 0.003°
• γ: 90°
• Cell volume: 2197.5 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No