Information card for entry 7103286

Structure parameters

• Common name: 05 January 2008
• Chemical name: 05 January 2008
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: c1c(CCC2(C(=O)C=C3C(=CC(=O)O3)C2)O)cccc1
• Title of publication: meso-Phbox-Pd(ii) catalyzed tandem carbonylative cyclization of 1-ethynyl-1-propargyl acetate.
• Authors of publication: Kato, Keisuke; Teraguchi, Ryuhei; Motodate, Satoshi; Uchida, Akira; Mochida, Tomoyuki; Peganova, Tat'yana A; Vologdin, Nikolai V; Akita, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 31
• Pages of publication: 3687 - 3689
• a: 6.1176 ± 0.0007 Å
• b: 8.1836 ± 0.0009 Å
• c: 25.614 ± 0.003 Å
• α: 90°
• β: 93.427 ± 0.002°
• γ: 90°
• Cell volume: 1280.1 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No