Information card for entry 4022717

Structure parameters

• Formula: C15 H11 I O
• Calculated formula: C15 H11 I O
• Title of publication: Synthesis of 3,4-Disubstituted 2H-Benzopyrans through C-C Bond Formation via Electrophilic Cyclization
• Authors of publication: Shilpa A. Worlikar; Tanay Kesharwani; Tuanli Yao; Richard C. Larock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1347 - 1353
• a: 6.2474 ± 0.0015 Å
• b: 10.004 ± 0.002 Å
• c: 10.834 ± 0.003 Å
• α: 104.949 ± 0.004°
• β: 105.72 ± 0.004°
• γ: 96.757 ± 0.004°
• Cell volume: 616.8 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No