Information card for entry 7155798

Structure parameters

• Formula: C15 H10 O3
• Calculated formula: C15 H10 O3
• SMILES: O=C1Oc2ccccc2C=C1c1ccccc1O
• Title of publication: Organocatalytic condensation‒ring opening‒annulation cascade reactions between N-Bocindolin-2-ones/benzofuran-2(3H)-ones and salicylaldehydes for synthesis of 3-arylcoumarins
• Authors of publication: Cheng, Yuyu; Zhang, Pengfei; Jia, Yanwen; Fang, Zhiqiang; Li, Pengfei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.8423 ± 0.0006 Å
• b: 10.7141 ± 0.001 Å
• c: 17.775 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1112.63 ± 0.19 ų
• Cell temperature: 150.35 K
• Ambient diffraction temperature: 150.35 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No