Information card for entry 7238924

Structure parameters

• Formula: C15 H9 Cl O2
• Calculated formula: C15 H9 Cl O2
• Title of publication: Synthesis of coumarins via PIDA/I2-mediated oxidative cyclization of substituted phenylacrylic acids
• Authors of publication: Li, Jinming; Chen, Huiyu; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 13
• Pages of publication: 4311
• a: 9.6658 ± 0.0012 Å
• b: 10.3292 ± 0.0014 Å
• c: 18.5201 ± 0.0018 Å
• α: 85.614 ± 0.012°
• β: 86.144 ± 0.014°
• γ: 81.723 ± 0.01°
• Cell volume: 1821.5 ± 0.4 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: 0.1134
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No