Information card for entry 4020087

Structure parameters

• Chemical name: 1-bromo-3-phenylcyclopent-3-en-2-one
• Formula: C11 H9 Br O
• Calculated formula: C11 H9 Br O
• Title of publication: Cyclopropyl Alkynes as Mechanistic Probes to Distinguish Between Vinyl Radical and Ionic Intermediates
• Authors of publication: Gottschling, Stephen E.; Grant, Tina N.; Milnes, Kaarina K.; Jennings, Michael, C.; Baines, Kim M.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2686 - 2695
• a: 10.7665 ± 0.0003 Å
• b: 11.2765 ± 0.0003 Å
• c: 7.9422 ± 0.0002 Å
• α: 90°
• β: 100.695 ± 0.001°
• γ: 90°
• Cell volume: 947.5 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0814
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No