Information card for entry 4034438

Structure parameters

• Formula: C19 H24 O7
• Calculated formula: C19 H24 O7
• SMILES: O(C)c1c(OC)cc(Cc2ccc(OC)c(OC)c2)c(c1)CC(=O)O.O
• 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: 11.4341 ± 0.0007 Å
• b: 12.3823 ± 0.0008 Å
• c: 13.3138 ± 0.0007 Å
• α: 78.593 ± 0.003°
• β: 84.868 ± 0.003°
• γ: 87.793 ± 0.003°
• Cell volume: 1839.91 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No