Information card for entry 4020086

Structure parameters

• Chemical name: 1,1-Dibromo-2-(trans,trans-2-methoxy-1-methyl-3-phenylcyclopropyl)ethene
• Formula: C13 H14 Br2 O
• Calculated formula: C13 H14 Br2 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: 6.5473 ± 0.0002 Å
• b: 10.862 ± 0.0003 Å
• c: 18.6055 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1323.16 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No