Information card for entry 1555095

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: c1c2ccccc2ccc1CCC(=O)Oc1ccccc1
• Title of publication: Pd-Catalyzed Regiodivergent Hydroesterification of Aryl Olefins with Phenyl Formate.
• Authors of publication: Ren, Wenlong; Chang, Wenju; Wang, Yang; Li, Jingfu; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3544 - 3547
• a: 17.095 ± 0.003 Å
• b: 5.874 ± 0.0012 Å
• c: 15.476 ± 0.003 Å
• α: 90°
• β: 106 ± 0.03°
• γ: 90°
• Cell volume: 1493.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1435
• 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