Information card for entry 1517402

Structure parameters

• Formula: C24.25 H21.5 Br Cl0.5 O4
• Calculated formula: C24.25 H21 Br Cl0.5 O4
• Title of publication: Silver-Catalyzed Domino Hydroarylation/Cycloisomerization Reactions of ortho-Alkynylbenzaldehydes: An Entry to Functionalized Isochromene Derivatives.
• Authors of publication: Mariaule, Gaëlle; Newsome, Gregory; Toullec, Patrick Y.; Belmont, Philippe; Michelet, Véronique
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4570
• a: 11.2333 ± 0.0003 Å
• b: 13.7701 ± 0.0003 Å
• c: 15.8106 ± 0.0004 Å
• α: 115.076 ± 0.001°
• β: 103.332 ± 0.001°
• γ: 92.587 ± 0.001°
• Cell volume: 2126.93 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No