Information card for entry 7230905

Structure parameters

• Formula: C12 H10 O3
• Calculated formula: C12 H10 O3
• Title of publication: p-TsOH promoted synthesis of benzo-fused O-heterocycles from alkynolsviaring contraction and C‒O scission strategy
• Authors of publication: Senadi, Gopal Chandru; Wang, Jeh-Jeng
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 15
• Pages of publication: 3420
• a: 9.52 ± 0.0017 Å
• b: 13.2012 ± 0.002 Å
• c: 8.3853 ± 0.0014 Å
• α: 90°
• β: 112.716 ± 0.019°
• γ: 90°
• Cell volume: 972.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No