Information card for entry 1506163

Structure parameters

• Formula: C21 H20 O2
• Calculated formula: C21 H20 O2
• SMILES: O([C@@]1(/C=C/c2ccccc2)C(=O)CCC\1=C/c1ccccc1)C
• Title of publication: Nickel-catalyzed [3+1+1] cycloaddition reactions of alkenyl Fischer carbene complexes with methylenecyclopropanes.
• Authors of publication: Kamikawa, Ken; Shimizu, Yasunori; Takemoto, Shin; Matsuzaka, Hiroyuki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4011 - 4014
• a: 9.214 ± 0.005 Å
• b: 10.191 ± 0.005 Å
• c: 9.606 ± 0.007 Å
• α: 90°
• β: 111.68 ± 0.03°
• γ: 90°
• Cell volume: 838.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No