Information card for entry 7218087

Structure parameters

• Formula: C15 H10 O2
• Calculated formula: C15 H10 O2
• SMILES: O1/C(=C\c2ccccc2)c2ccccc2C1=O
• Title of publication: Pd-free Sonogashira Coupling: One pot synthesis of Phthalide via domino Sonogashira coupling and 5-exo-dig cyclization
• Authors of publication: Ray, Jayanta K.; Dhara, Shubhendu; Singha, Raju; Ghosh, Munmun; Ahmed, Atiur; Nuree, Yasin; Das, Anuvab
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.0356 ± 0.0008 Å
• b: 8.6624 ± 0.0009 Å
• c: 9.2989 ± 0.001 Å
• α: 95.068 ± 0.003°
• β: 94.509 ± 0.003°
• γ: 97.725 ± 0.003°
• Cell volume: 557.03 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No