Information card for entry 4119103

Structure parameters

• Formula: C13 H19 B O3
• Calculated formula: C13 H19 B O3
• SMILES: c1(c2c(cc(c1)COC)COB2O)CCCC
• Title of publication: Cp*RuCl-Catalyzed Formal Intermolecular Cyclotrimerization of Three Unsymmetrical Alkynes through a Boron Temporary Tether: Regioselective Four-Component Coupling Synthesis of Phthalides
• Authors of publication: Yamamoto, Yoshihiko; Ishii, Jun-ichi; Nishiyama, Hisao; Itoh, Kenji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 26
• Pages of publication: 9625 - 9631
• a: 5.2808 ± 0.0005 Å
• b: 10.0623 ± 0.001 Å
• c: 12.4829 ± 0.0012 Å
• α: 99.162 ± 0.002°
• β: 94.549 ± 0.002°
• γ: 96.552 ± 0.002°
• Cell volume: 647.34 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No