Information card for entry 4107601

Structure parameters

• Formula: C8 H14 O2
• Calculated formula: C8 H14 O2
• SMILES: O[C@H]1[C@H](O)CCC=CCC1.O[C@@H]1[C@@H](O)CCC=CCC1
• Title of publication: A Photochemical Synthesis of Functionalized trans-Cyclooctenes Driven by Metal Complexation
• Authors of publication: Maksim Royzen; Glenn P. A. Yap; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3760 - 3761
• a: 9.432 ± 0.003 Å
• b: 21.511 ± 0.005 Å
• c: 7.7569 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1573.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No