Information card for entry 4115998

Structure parameters

• Formula: C31 H40 O6
• Calculated formula: C31 H40 O6
• Title of publication: Ru(II)-Catalyzed Cycloadditions of 1,6-Heptadiynes with Alkenes: New Synthetic Potential of Ruthenacyclopentatrienes as Biscarbenoids in Tandem Cyclopropanation of Bicycloalkenes and Heteroatom-Assisted Cyclocotrimerization of 1,6-Heptadiynes with Heterocyclic Alkenes
• Authors of publication: Yoshihiko Yamamoto; Hideaki Kitahara; Ryuji Ogawa; Hiroyuki Kawaguchi; Kazuyuki Tatsumi; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4310 - 4319
• a: 11.986 ± 0.001 Å
• b: 11.9379 ± 0.0005 Å
• c: 19.3898 ± 0.0007 Å
• α: 90°
• β: 98.802 ± 0.001°
• γ: 90°
• Cell volume: 2741.8 ± 0.3 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.879
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No