Information card for entry 4518429

Structure parameters

• Formula: C34 H29 Cl3 O6
• Calculated formula: C34 H29 Cl3 O6
• Title of publication: Gold-Catalyzed [3 + 2] Annulation, Carbenoid Transfer, and C‒H Insertion Cascade: Elucidation of Annulation Mechanisms via Benzopyrylium Intermediates
• Authors of publication: Koshikawa, Takumi; Nagashima, Yuki; Tanaka, Ken
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1932 - 1937
• a: 10.1057 ± 0.0011 Å
• b: 12.677 ± 0.0016 Å
• c: 24.493 ± 0.003 Å
• α: 90°
• β: 98.332 ± 0.009°
• γ: 90°
• Cell volume: 3104.7 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No