Information card for entry 1554806

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• Title of publication: Cu(II)-catalyzed coupling of aromatic C-H bonds with malonates.
• Authors of publication: Wang, Hong-Li; Shang, Ming; Sun, Shang-Zheng; Zhou, Zeng-Le; Laforteza, Brian N.; Dai, Hui-Xiong; Yu, Jin-Quan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1228 - 1231
• a: 10.5408 ± 0.0012 Å
• b: 14.0223 ± 0.0015 Å
• c: 15.567 ± 0.0017 Å
• α: 90°
• β: 95.216 ± 0.002°
• γ: 90°
• Cell volume: 2291.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No