Information card for entry 1516627

Structure parameters

• Formula: C16 H14 Cl2
• Calculated formula: C16 H14 Cl2
• SMILES: c1cc(ccc1[C@H](/C=C/c1ccc(cc1)Cl)C)Cl
• Title of publication: Enantiospecific, nickel-catalyzed cross-couplings of allylic pivalates and arylboroxines.
• Authors of publication: Srinivas, Harathi D.; Zhou, Qi; Watson, Mary P.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3596 - 3599
• a: 5.6849 ± 0.0008 Å
• b: 7.6858 ± 0.001 Å
• c: 32.425 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No