Information card for entry 1503711

Structure parameters

• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: O(C)c1ccc2OC(=C\c3ccccc3OC)/C(=O)c2c1
• Title of publication: Regioselective synthesis of tetrasubstituted pyrroles by 1,3-dipolar cycloaddition and spontaneous decarboxylation.
• Authors of publication: Kim, Yongju; Kim, Jonghoon; Park, Seung Bum
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 17 - 20
• a: 7.8078 ± 0.001 Å
• b: 8.5228 ± 0.0011 Å
• c: 10.9105 ± 0.0014 Å
• α: 103.226 ± 0.002°
• β: 94.638 ± 0.002°
• γ: 104.258 ± 0.002°
• Cell volume: 677.72 ± 0.15 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: 0.059
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No