Information card for entry 1553885

Structure parameters

• Formula: C15 H12 Cl2 O2
• Calculated formula: C15 H12 Cl2 O2
• SMILES: Clc1ccccc1CC(C(=O)O)c1ccc(Cl)cc1
• Title of publication: An effective approach to aryl-substituted propanoic acids via the Pd-catalyzed hydrocarboxylation of stilbenes
• Authors of publication: Dai, Jie; Ren, Wenlong; Li, Jingfu; Shi, Yian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 561
• a: 6.059 ± 0.0012 Å
• b: 8.893 ± 0.0018 Å
• c: 13.346 ± 0.003 Å
• α: 91.59 ± 0.03°
• β: 93.75 ± 0.03°
• γ: 108.42 ± 0.03°
• Cell volume: 679.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No