Information card for entry 7110931

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O[C@@]12C3([C@@](O)(CC1)CC=CC3)CC=CC2.O[C@]12C3([C@](O)(CC1)CC=CC3)CC=CC2
• Title of publication: The synthesis of angularly fused tricyclic compounds via tandem ring closing metathesis reactions
• Authors of publication: Bassindale, Martin J.; Edwards, Andrew S.; Adams, Harry; Harrity, Joseph P. A.; Hamley, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1035
• a: 8.6041 ± 0.0005 Å
• b: 13.1932 ± 0.0007 Å
• c: 19.0521 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No