Information card for entry 1553553

Structure parameters

• Formula: C19 H17 Cl O
• Calculated formula: C19 H17 Cl O
• SMILES: Clc1ccc(cc1)C=C=C(c1ccc(OC)cc1)CC=C
• Title of publication: Suzuki coupling for preparation of allenes ‒ ligand effects and chirality transfer
• Authors of publication: Luo, Hongwen; Yu, Yihua; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1705
• a: 5.828 ± 0.0006 Å
• b: 8.2327 ± 0.0008 Å
• c: 16.8844 ± 0.0016 Å
• α: 90°
• β: 98.492 ± 0.003°
• γ: 90°
• Cell volume: 801.23 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No