Information card for entry 1511848

Structure parameters

• Formula: C21 H30 O2
• Calculated formula: C21 H30 O2
• SMILES: C(=O)(O)C[C@@H](c1ccccc1)C(=C)[C@@H]1[C@H](CC)CCCCCC1.C(=O)(O)C[C@H](c1ccccc1)C(=C)[C@H]1[C@@H](CC)CCCCCC1
• Title of publication: Nickel-catalyzed ring-opening alkylative coupling of enone with methylenecyclopropane in the presence of triethylborane.
• Authors of publication: Ogata, Kenichi; Shimada, Daisuke; Furuya, Shouichi; Fukuzawa, Shin-ichi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1182 - 1185
• a: 7.628 ± 0.004 Å
• b: 16.031 ± 0.009 Å
• c: 16.085 ± 0.009 Å
• α: 105.723 ± 0.009°
• β: 95.4081 ± 0.001°
• γ: 96.799 ± 0.008°
• Cell volume: 1863.5 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No