Information card for entry 4034435

Structure parameters

• Formula: C20 H22 O7
• Calculated formula: C20 H22 O7
• SMILES: O(C)c1c(OC)c(OC)c2C(OC(=O)Cc2c1)c1ccc(OC)c(OC)c1
• Title of publication: Trifluoroacetic Anhydride Mediated One-Pot Synthesis of 1-Aryl Isochroman-3-ones via the Carboxy-Pictet-Spengler Reaction.
• Authors of publication: Chang, Meng-Yang; Chen, Shin-Mei; Hsiao, Yu-Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11687 - 11698
• a: 8.2452 ± 0.0003 Å
• b: 7.9051 ± 0.0003 Å
• c: 27.3274 ± 0.001 Å
• α: 90°
• β: 90.186 ± 0.001°
• γ: 90°
• Cell volume: 1781.17 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No