Information card for entry 1517206

Structure parameters

• Formula: C12 H11 Cl O2
• Calculated formula: C12 H11 Cl O2
• SMILES: Clc1cc2CC(C(=O)Oc2cc1)CC=C
• Title of publication: A Cooperative N-Heterocyclic Carbene/Palladium Catalysis System.
• Authors of publication: Liu, Kun; Hovey, M. Todd; Scheidt, Karl A.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4026 - 4031
• a: 19.3677 ± 0.0007 Å
• b: 4.6908 ± 0.0002 Å
• c: 11.3487 ± 0.0004 Å
• α: 90°
• β: 95.521 ± 0.002°
• γ: 90°
• Cell volume: 1026.25 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No