Information card for entry 4031157

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O(c1c(OC)cc2c(c1)C(OC2=O)(C)C)C
• Title of publication: Domino One-Pot Process for the Synthesis of Isobenzofuran-1(3H)-ones via [Cu]-Catalysis Using Water as the Green Solvent.
• Authors of publication: Mahendar, Lodi; Satyanarayana, Gedu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7089 - 7098
• a: 15.7456 ± 0.0009 Å
• b: 11.6139 ± 0.0003 Å
• c: 14.381 ± 0.0007 Å
• α: 90°
• β: 115.775 ± 0.006°
• γ: 90°
• Cell volume: 2368.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.147
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No