Information card for entry 4034433

Structure parameters

• Formula: C20 H22 O7
• Calculated formula: C20 H22 O7
• SMILES: O(C)c1ccc(C2OC(=O)Cc3c2cc(OC)c(OC)c3)c(OC)c1OC
• 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: 11.8572 ± 0.0004 Å
• b: 21.4415 ± 0.0007 Å
• c: 7.3083 ± 0.0003 Å
• α: 90°
• β: 107.84 ± 0.002°
• γ: 90°
• Cell volume: 1768.69 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No