Information card for entry 4031340

Structure parameters

• Formula: C19 H12 O3
• Calculated formula: C19 H12 O3
• SMILES: O1C(=O)C(=C(O)\c2ccc3ccccc3c2)\c2c1cccc2
• Title of publication: Transition-Metal-Free Synthesis of 2-Substituted Methyl Benzo[b]furan-3-carboxylates.
• Authors of publication: Kang, Byungsoo; Lee, Min Hyung; Kim, Mijung; Hwang, Jungwoon; Kim, Hyeong Baik; Chi, Dae Yoon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8254 - 8261
• a: 22.518 ± 0.005 Å
• b: 6.2369 ± 0.0011 Å
• c: 21.082 ± 0.005 Å
• α: 90°
• β: 109.938 ± 0.007°
• γ: 90°
• Cell volume: 2783.3 ± 1 ų
• Cell temperature: 267.5 K
• Ambient diffraction temperature: 267.5 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No