Information card for entry 4113984

Structure parameters

• Formula: C17 H26 O2
• Calculated formula: C17 O2
• SMILES: c1(c2c(cc(c1)CCCCCCCCCC2)O)OC
• Title of publication: The First Examples of a Meta-Benzannulation from the Reaction of Fischer Carbene Complexes with Alkynes
• Authors of publication: Huan Wang; Jie Huang; William D. Wulff; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8980 - 8981
• a: 15.3076 ± 0.0009 Å
• b: 14.6049 ± 0.0009 Å
• c: 27.4736 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6142.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2128
• Residual factor for significantly intense reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.351
• Weighted residual factors for all reflections included in the refinement: 0.3742
• Goodness-of-fit parameter for all reflections included in the refinement: 2.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No